N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 817570
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1cnc(s1)CN1CCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H19N5O2S/c1-21(10-12-4-5-13-14(8-12)20-24-19-13)17(23)15-9-18-16(25-15)11-22-6-2-3-7-22/h4-5,8-9H,2-3,6-7,10-11H2,1H3
• InChIKey: QSICAXYVRKHDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5044536
• LogD (pH = 7.4): 1.5042412
• Log P: 1.5573269
• 摩尔折射率: 96.0224 cm^3
• 极化性: 36.89918 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5