1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 560301
• 分子式: C26H25ClF3N3O4S
• 平均质量: 568.0076096
• 单一同位素质量: 567.12063964
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C26H25ClF3N3O4S/c1-15-32-19(14-38-15)10-23(34)33-4-6-36-25-17(12-33)7-16(8-22(25)37-13-20-3-2-5-35-20)24-21(27)9-18(11-31-24)26(28,29)30/h7-9,11,14,20H,2-6,10,12-13H2,1H3
• InChIKey: DOMULMRBAXIFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 4.371138
• LogD (pH = 7.4): 4.372584
• Log P: 4.3726025
• 摩尔折射率: 135.4688 cm^3
• 极化性: 52.762856 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -7.13
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6