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

• ChemBase编号: 842274
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)Cc2c(OCC1)ccc(c2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C30H30N4O3/c35-29(24-3-1-10-31-17-24)25-4-2-12-33(19-25)18-21-5-8-28-26(15-21)20-34(13-14-37-28)30(36)23-6-7-27-22(16-23)9-11-32-27/h1,3,5-11,15-17,25,32H,2,4,12-14,18-20H2
• InChIKey: KSWQTPZSJONFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indole-5-carbonyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-indole-5-carbonyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: (1-{[4-(1H-indol-5-ylcarbonyl)-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: 15.62954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2331378
• LogD (pH = 7.4): 2.9569125
• Log P: 3.4722586
• 摩尔折射率: 143.5539 cm^3
• 极化性: 55.871975 Å^3
• 极化表面积: 78.53 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: 3.99
• LOG S: -5.25
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5