1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 418452
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H27N3O3/c24-19(13-22-10-7-17-5-1-2-6-18(17)22)23-11-12-26-16-20(25,15-23)14-21-8-3-4-9-21/h1-2,5-7,10,25H,3-4,8-9,11-16H2
• InChIKey: GNLWHUNIQSCTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(indol-1-yl)ethanone
• 别名: 4-(1H-indol-1-ylacetyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2645035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3297431
• LogD (pH = 7.4): -0.7801299
• Log P: 0.913452
• 摩尔折射率: 100.2281 cm^3
• 极化性: 40.216137 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.66
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4