N-ethyl-4-methyl-3-({[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 452977
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(csc1CCC)CNC(=O)Nc1cc(C(=O)NCC)ccc1C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)NCc1csc(n1)CCC)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-6-16-21-14(11-25-16)10-20-18(24)22-15-9-13(8-7-12(15)3)17(23)19-5-2/h7-9,11H,4-6,10H2,1-3H3,(H,19,23)(H2,20,22,24)
• InChIKey: SVVVJKPWJNMPQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.337649
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7778037
• LogD (pH = 7.4): 2.7785296
• Log P: 2.7785394
• 摩尔折射率: 101.2267 cm^3
• 极化性: 37.460262 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7