N-[2-(morpholin-4-ylmethyl)phenyl]-3-(propoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 652719
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CC(CC1)COCCC)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-2-11-26-16-17-7-8-23(14-17)20(24)21-19-6-4-3-5-18(19)15-22-9-12-25-13-10-22/h3-6,17H,2,7-16H2,1H3,(H,21,24)
• InChIKey: VYYPNZYJXRRQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-ylmethyl)phenyl]-3-(propoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-ylmethyl)phenyl]-3-(propoxymethyl)pyrrolidine-1-carboxamide
• 别名: N-[2-(morpholin-4-ylmethyl)phenyl]-3-(propoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.958072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1556591
• LogD (pH = 7.4): 1.9183486
• Log P: 1.9457643
• 摩尔折射率: 104.8746 cm^3
• 极化性: 39.892612 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7