4-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 615212
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N(CC1(CN(CC1)C)C)C)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C19H30N4O3/c1-19(9-11-22(2)13-19)14-23(3)18(25)21-16-7-5-15(6-8-16)17(24)20-10-12-26-4/h5-8H,9-14H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: QLCIWOAZJAVDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-N-(2-methoxyethyl)benzamide
• 别名: 4-({[[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino]carbonyl}amino)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.852293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1907282
• LogD (pH = 7.4): -0.5345473
• Log P: 0.9288502
• 摩尔折射率: 104.3219 cm^3
• 极化性: 39.090794 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.04
• LOG S: -2.73
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7