3-methyl-4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 694935
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCC)cc1)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-10-22-19(26)16-8-9-17(15(2)14-16)23-20(27)25(4)12-6-7-18-21-11-13-24(18)3/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: ZQKQOSRRYWQWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 3-methyl-4-({methyl[3-(1-methylimidazol-2-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 3-methyl-4-[({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.97265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4867885
• LogD (pH = 7.4): 2.1817982
• Log P: 2.2203505
• 摩尔折射率: 108.9255 cm^3
• 极化性: 40.16381 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8