N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 327053
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1c2c(CC1)cccc2)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-18-7-5-17(6-8-18)24-14-16(13-20(24)26)21(27)22-10-12-23-11-9-15-3-1-2-4-19(15)23/h1-8,16,25H,9-14H2,(H,22,27)
• InChIKey: VMBKTBVYZNJWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7361094
• LogD (pH = 7.4): 1.7392076
• Log P: 1.7434986
• 摩尔折射率: 103.5451 cm^3
• 极化性: 39.11366 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.410062
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2