7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(furan-2-carbonyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 498077
• 分子式: C25H22ClF3N2O5
• 平均质量: 522.9007896
• 单一同位素质量: 522.11693415
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)C(=O)c1ccco1)C(F)(F)F
• InChI: InChI=1S/C25H22ClF3N2O5/c26-19-11-17(25(27,28)29)12-30-22(19)15-9-16-13-31(24(32)20-4-2-7-34-20)5-8-35-23(16)21(10-15)36-14-18-3-1-6-33-18/h2,4,7,9-12,18H,1,3,5-6,8,13-14H2
• InChIKey: QKAYOQGFARHAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(furan-2-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-(furan-2-carbonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-furoyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2848687
• LogD (pH = 7.4): 4.2849746
• Log P: 4.284976
• 摩尔折射率: 124.5312 cm^3
• 极化性: 48.050926 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -7.0
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5