N-(2-methoxyethyl)-3-methyl-4-({[2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 320408
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCCc1c(ccs1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCc1sccc1C
• InChI: InChI=1S/C19H25N3O3S/c1-13-7-11-26-17(13)6-8-21-19(24)22-16-5-4-15(12-14(16)2)18(23)20-9-10-25-3/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,20,23)(H2,21,22,24)
• InChIKey: KMGCVVLKZFTBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-4-({[2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-4-({[2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-(2-methoxyethyl)-3-methyl-4-[({[2-(3-methyl-2-thienyl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.099897
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0812857
• LogD (pH = 7.4): 3.0812852
• Log P: 3.081286
• 摩尔折射率: 105.9633 cm^3
• 极化性: 39.029644 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8