1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 413538
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c25-20(8-7-17-13-22-19-6-2-1-5-18(17)19)24-11-12-27-16-21(26,15-24)14-23-9-3-4-10-23/h1-2,5-6,13,22,26H,3-4,7-12,14-16H2
• InChIKey: SEDAOJMLMHVQQP-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]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 4-[3-(1H-indol-3-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.949086
• LogD (pH = 7.4): -0.39947265
• Log P: 1.2941096
• 摩尔折射率: 105.1554 cm^3
• 极化性: 42.058662 Å^3
• 极化表面积: 68.8 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.65
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5