N-[2-(2-hydroxyethyl)phenyl]-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 822633
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1c(CCO)cccc1)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: OCCc1ccccc1NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C20H24N2O3/c23-11-9-16-5-1-2-7-19(16)21-20(25)17-6-3-4-15(12-17)13-22-10-8-18(24)14-22/h1-7,12,18,23-24H,8-11,13-14H2,(H,21,25)/t18-/m0/s1
• InChIKey: CFHZMPNVHQMFDM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethyl)phenyl]-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-[2-(2-hydroxyethyl)phenyl]-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-[2-(2-hydroxyethyl)phenyl]-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5438593
• LogD (pH = 7.4): 1.1984975
• Log P: 1.7859386
• 摩尔折射率: 100.564 cm^3
• 极化性: 37.779255 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.042208

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6