4-(2,3-difluorobenzoyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 649563
• 分子式: C27H27F2N3O3
• 平均质量: 479.5183864
• 单一同位素质量: 479.20204818
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H27F2N3O3/c28-24-5-1-4-23(26(24)29)27(33)32-13-14-34-25-7-6-19(15-20(25)18-32)17-31-11-8-21(9-12-31)35-22-3-2-10-30-16-22/h1-7,10,15-16,21H,8-9,11-14,17-18H2
• InChIKey: URKSXTCJYDMYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluorobenzoyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-difluorobenzoyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-difluorobenzoyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-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): 0.8249763
• LogD (pH = 7.4): 2.628923
• Log P: 3.3278546
• 摩尔折射率: 128.8394 cm^3
• 极化性: 48.790096 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 3.89
• LOG S: -4.41
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5