7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 607597
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(C(=O)c2nc(ccc2)C)Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-22-6-5-9-27(30-22)29(33)32-16-17-34-28-11-10-24(18-25(28)20-32)19-31-14-12-26(13-15-31)35-21-23-7-3-2-4-8-23/h2-11,18,26H,12-17,19-21H2,1H3
• InChIKey: COTDEBSPJPILSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(6-methylpyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(6-methyl-2-pyridinyl)carbonyl]-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): 0.7595744
• LogD (pH = 7.4): 2.518674
• Log P: 3.5931191
• 摩尔折射率: 137.73 cm^3
• 极化性: 53.067165 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.92
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6