3-cyclopropaneamido-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 751414
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(Nc1cc(C(=O)NCC2CN(CC2)CCOC)ccc1C)C1CC1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-14-3-4-17(11-18(14)22-20(25)16-5-6-16)19(24)21-12-15-7-8-23(13-15)9-10-26-2/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: HWOJJRJLWRVUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.764232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5474253
• LogD (pH = 7.4): 0.0779418
• Log P: 1.6159096
• 摩尔折射率: 103.9493 cm^3
• 极化性: 38.98721 Å^3
• 极化表面积: 70.67 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: 0.54
• LOG S: -2.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8