N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 331672
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H24N2O3/c1-12(20-8-4-7-17(20)21)18(22)19-11-15-9-13-5-3-6-14(13)10-16(15)23-2/h9-10,12H,3-8,11H2,1-2H3,(H,19,22)
• InChIKey: CTFCUWHZKIVKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.213228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6820351
• LogD (pH = 7.4): 1.6820352
• Log P: 1.6820352
• 摩尔折射率: 88.409 cm^3
• 极化性: 33.911522 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5