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

• ChemBase编号: 337735
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(NC(=O)c2cc(CN(Cc3c(nns3)C)C)ccc2)c(onc1C)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cccc(c1)C(=O)Nc1c(C)onc1C
• InChI: InChI=1S/C18H21N5O2S/c1-11-16(26-22-20-11)10-23(4)9-14-6-5-7-15(8-14)18(24)19-17-12(2)21-25-13(17)3/h5-8H,9-10H2,1-4H3,(H,19,24)
• InChIKey: MNGPLSXILFUFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.756292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2827798
• LogD (pH = 7.4): 2.2325187
• Log P: 2.2790246
• 摩尔折射率: 104.6036 cm^3
• 极化性: 37.81506 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: 2.06
• LOG S: -3.67
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6