N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-3-methoxybenzamide

• ChemBase编号: 669859
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CCNC(=O)c2cc(OC)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C23H28N2O4/c1-29-21-4-2-3-20(14-21)23(28)24-11-9-22(27)25-12-10-19(15-25)13-17-5-7-18(16-26)8-6-17/h2-8,14,19,26H,9-13,15-16H2,1H3,(H,24,28)
• InChIKey: UYZNCSZKUFTBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-3-methoxybenzamide
• IUPAC传统名: N-[3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-oxopropyl]-3-methoxybenzamide
• 别名: N-(3-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-3-oxopropyl)-3-methoxybenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.459911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8270894
• LogD (pH = 7.4): 1.8270895
• Log P: 1.8270897
• 摩尔折射率: 112.4204 cm^3
• 极化性: 42.941532 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.46
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8