4-(1H-indole-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 425362
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N3O3/c23-18(16-4-3-15-5-6-20-17(15)11-16)22-9-10-25-14-19(24,13-22)12-21-7-1-2-8-21/h3-6,11,20,24H,1-2,7-10,12-14H2
• InChIKey: QEVPRNKRAIDRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indole-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1H-indole-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(1H-indol-6-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.256937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3621008
• LogD (pH = 7.4): -0.7993822
• Log P: 0.8693755
• 摩尔折射率: 96.503 cm^3
• 极化性: 38.159706 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: 0.55
• LOG S: -2.92
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3