N,2-dimethyl-3-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,3-thiazol-2-yl)amino]benzamide

• ChemBase编号: 656873
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(ncc(s1)CN(Cc1nocc1)C)Nc1c(c(C(=O)NC)ccc1)C
• Canonical SMILES: CNC(=O)c1cccc(c1C)Nc1ncc(s1)CN(Cc1nocc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-15(17(24)19-2)5-4-6-16(12)21-18-20-9-14(26-18)11-23(3)10-13-7-8-25-22-13/h4-9H,10-11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: UMVSTPZLJBLAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,3-thiazol-2-yl)amino]benzamide
• IUPAC传统名: N,2-dimethyl-3-[(5-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-1,3-thiazol-2-yl)amino]benzamide
• 别名: 3-[(5-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-1,3-thiazol-2-yl)amino]-N,2-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.991128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9256963
• LogD (pH = 7.4): 2.5690136
• Log P: 2.5882788
• 摩尔折射率: 102.1014 cm^3
• 极化性: 37.930626 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.23
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7