7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 766050
• 分子式: C26H22ClF3N4O4S
• 平均质量: 578.9904896
• 单一同位素质量: 578.10023854
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)C(=O)c1cn2c(n1)scc2)C(F)(F)F
• InChI: InChI=1S/C26H22ClF3N4O4S/c27-19-10-17(26(28,29)30)11-31-22(19)15-8-16-12-33(24(35)20-13-34-4-7-39-25(34)32-20)3-6-37-23(16)21(9-15)38-14-18-2-1-5-36-18/h4,7-11,13,18H,1-3,5-6,12,14H2
• InChIKey: KETVIDSGMRGDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4304457
• LogD (pH = 7.4): 4.430583
• Log P: 4.4305844
• 摩尔折射率: 149.2227 cm^3
• 极化性: 52.87349 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.58
• LOG S: -7.12
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5