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

• ChemBase编号: 816492
• 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)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c25-18-6-3-5-17(13-18)24-14-16(12-20(24)26)21(27)22-9-11-23-10-8-15-4-1-2-7-19(15)23/h1-7,13,16,25H,8-12,14H2,(H,22,27)
• InChIKey: ANMMKPLSYDVBLH-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-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7360786
• LogD (pH = 7.4): 1.7367891
• Log P: 1.7434986
• 摩尔折射率: 103.5451 cm^3
• 极化性: 39.114468 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5