N-ethyl-4-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 534812
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N(Cc1cc2c(CN(C2)C)cc1)C)Nc1ccc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(cc1)NC(=O)N(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-22-20(26)16-7-9-19(10-8-16)23-21(27)25(3)12-15-5-6-17-13-24(2)14-18(17)11-15/h5-11H,4,12-14H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: SHYYOASXCNECLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-ethyl-4-({methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]carbamoyl}amino)benzamide
• 别名: N-ethyl-4-[({methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.828382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.01907058
• LogD (pH = 7.4): 1.6894035
• Log P: 2.1729844
• 摩尔折射率: 109.8247 cm^3
• 极化性: 40.601784 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5