4-({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 725912
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C(=O)(N[C@H](C(=O)N)C(C)C)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C17H26N4O4/c1-10(2)14(15(18)22)21-17(24)20-13-6-5-12(9-11(13)3)16(23)19-7-8-25-4/h5-6,9-10,14H,7-8H2,1-4H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t14-/m0/s1
• InChIKey: MYNSAULPMJNNEB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide
• IUPAC传统名: 4-({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}amino)-N-(2-methoxyethyl)-3-methylbenzamide
• 别名: 4-[({[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)amino]-N-(2-methoxyethyl)-3-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.025092
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7691489
• LogD (pH = 7.4): 0.7691481
• Log P: 0.7691491
• 摩尔折射率: 95.9505 cm^3
• 极化性: 35.791718 Å^3
• 极化表面积: 122.55 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: 4
• Log P: 0.57
• LOG S: -2.24
• 极化表面积: 122.55 Å^2
• 可自由旋转的化学键: 8