3-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

• ChemBase编号: 556282
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c(nns1)C)CN(C(=O)CCn1cnc2c1cccc2)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C15H17N5OS/c1-11-14(22-18-17-11)9-19(2)15(21)7-8-20-10-16-12-5-3-4-6-13(12)20/h3-6,10H,7-9H2,1-2H3
• InChIKey: NNZSCMXAFRHZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1114746
• LogD (pH = 7.4): 1.4092946
• Log P: 1.4156059
• 摩尔折射率: 85.551 cm^3
• 极化性: 33.341213 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.59
• LOG S: -2.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5