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

• ChemBase编号: 458420
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1c(csc1C)CNC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1csc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C17H20N4O3S/c1-10-19-13(9-25-10)8-18-17(23)21-14-7-11(3-6-15(14)24-2)16(22)20-12-4-5-12/h3,6-7,9,12H,4-5,8H2,1-2H3,(H,20,22)(H2,18,21,23)
• InChIKey: UMKXCUAPXLCHAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.789681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0701063
• LogD (pH = 7.4): 1.0710695
• Log P: 1.0710989
• 摩尔折射率: 95.8834 cm^3
• 极化性: 35.696514 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: 1.28
• LOG S: -2.92
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6