3-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide

• ChemBase编号: 661994
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1cc(C(=O)NC)ccc1OC)CC
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1sc(c(n1)C)C)CC)C(=O)NC
• InChI: InChI=1S/C18H24N4O3S/c1-6-13(17-20-10(2)11(3)26-17)21-18(24)22-14-9-12(16(23)19-4)7-8-15(14)25-5/h7-9,13H,6H2,1-5H3,(H,19,23)(H2,21,22,24)
• InChIKey: JRMMXJRIFBPTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-({[1-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}amino)-4-methoxy-N-methylbenzamide
• 别名: 3-[({[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino}carbonyl)amino]-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.771659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3421702
• LogD (pH = 7.4): 2.3426578
• Log P: 2.342682
• 摩尔折射率: 102.7464 cm^3
• 极化性: 38.16481 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6