3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 864173
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-11-19-20-16(24-11)18-15(22)13-5-3-4-12(8-13)9-21(2)10-14-6-7-17-23-14/h3-8H,9-10H2,1-2H3,(H,18,20,22)
• InChIKey: BIAROSKDLUXAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.675859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18824123
• LogD (pH = 7.4): 1.4793332
• Log P: 1.5979079
• 摩尔折射率: 95.3115 cm^3
• 极化性: 34.29772 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6