N-(2-methoxyethyl)-2-methyl-3-({methyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 612262
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C(=O)(Nc1c(c(C(=O)NCCOC)ccc1)C)N(Cc1sc(cc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N(Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-8-9-15(26-13)12-22(3)19(24)21-17-7-5-6-16(14(17)2)18(23)20-10-11-25-4/h5-9H,10-12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: ONHYLJZKNNJQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-3-({methyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-3-({methyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)benzamide
• 别名: N-(2-methoxyethyl)-2-methyl-3-[({methyl[(5-methyl-2-thienyl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.258191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.14874
• LogD (pH = 7.4): 3.1487398
• Log P: 3.1487403
• 摩尔折射率: 106.0097 cm^3
• 极化性: 39.03359 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7