4-(2,3-dimethyl-1H-indole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 486809
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CC(CN3CCCC3)(O)COCC1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-16(2)22-19-6-5-17(11-18(15)19)20(25)24-9-10-27-14-21(26,13-24)12-23-7-3-4-8-23/h5-6,11,22,26H,3-4,7-10,12-14H2,1-2H3
• InChIKey: QTJVUFXHWOAJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6493987
• LogD (pH = 7.4): -0.0869846
• Log P: 1.5823582
• 摩尔折射率: 106.6939 cm^3
• 极化性: 41.68397 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.75
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3