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

• ChemBase编号: 313897
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc(C(=O)N)ccc1C)N1CCOCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)N)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3S/c1-11-2-3-12(15(18)23)8-14(11)21-16(24)19-9-13-10-26-17(20-13)22-4-6-25-7-5-22/h2-3,8,10H,4-7,9H2,1H3,(H2,18,23)(H2,19,21,24)
• InChIKey: GJTLDYPVFQRMHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.31979
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5033225
• LogD (pH = 7.4): 1.5036746
• Log P: 1.5036796
• 摩尔折射率: 100.8892 cm^3
• 极化性: 36.870014 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -3.04
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5