methyl 1-{[4-(1H-indole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 409992
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(OCC1)ccc(CN1C(C(=O)OC)CCCC1)c2
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H29N3O4/c1-32-26(31)23-4-2-3-11-28(23)16-18-5-8-24-21(14-18)17-29(12-13-33-24)25(30)20-6-7-22-19(15-20)9-10-27-22/h5-10,14-15,23,27H,2-4,11-13,16-17H2,1H3
• InChIKey: XTLUAXAKFUKRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(1H-indole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[4-(1H-indole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[4-(1H-indol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.913369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.369709
• LogD (pH = 7.4): 3.343439
• Log P: 3.3928738
• 摩尔折射率: 126.4068 cm^3
• 极化性: 49.71633 Å^3
• 极化表面积: 74.87 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: 4.08
• LOG S: -4.79
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4