4-methoxy-3-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)carbamoyl]amino}-N-methylbenzamide

• ChemBase编号: 700341
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1OC)C(=O)NC)Cc1nccs1
• InChI: InChI=1S/C17H22N4O4S/c1-18-16(22)12-4-5-14(25-3)13(10-12)20-17(23)21(7-8-24-2)11-15-19-6-9-26-15/h4-6,9-10H,7-8,11H2,1-3H3,(H,18,22)(H,20,23)
• InChIKey: MKZARVGEPSKIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6633215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.650671
• LogD (pH = 7.4): 0.6508398
• Log P: 0.6508647
• 摩尔折射率: 100.0209 cm^3
• 极化性: 37.22459 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8