4-(3-chlorobenzoyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 485817
• 分子式: C28H28ClN3O3
• 平均质量: 489.99322
• 单一同位素质量: 489.18191945
• SMILES: N1(C(=O)c2cc(Cl)ccc2)Cc2c(OCC1)ccc(c2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C28H28ClN3O3/c29-25-7-1-4-21(15-25)28(34)32-12-13-35-26-9-8-20(14-24(26)19-32)17-31-11-3-6-23(18-31)27(33)22-5-2-10-30-16-22/h1-2,4-5,7-10,14-16,23H,3,6,11-13,17-19H2
• InChIKey: OMGUPSGBBNGFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorobenzoyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-chlorobenzoyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: (1-{[4-(3-chlorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.948481
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7384206
• LogD (pH = 7.4): 3.4621952
• Log P: 3.9775412
• 摩尔折射率: 137.2722 cm^3
• 极化性: 52.522972 Å^3
• 极化表面积: 62.74 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: 4.48
• LOG S: -4.47
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5