4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 380649
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c12c(c(cc(c1)c1ncc(C(F)(F)F)cc1)OC)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]cn1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c1-28-18-7-13(17-3-2-15(8-25-17)20(21,22)23)6-14-10-27(4-5-29-19(14)18)11-16-9-24-12-26-16/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,24,26)
• InChIKey: VRAGOPHQNWVLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-imidazol-4-ylmethyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.908467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9779633
• LogD (pH = 7.4): 2.7646785
• Log P: 2.8085017
• 摩尔折射率: 101.1843 cm^3
• 极化性: 39.128967 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.95
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4