N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 354072
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1c2cc(C(=O)NCC3CN(CC3)C)ccc2sc1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C14H17N3OS/c1-17-5-4-10(8-17)7-15-14(18)11-2-3-13-12(6-11)16-9-19-13/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,15,18)
• InChIKey: MOECJLLXEKDEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzothiazole-5-carboxamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.624119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9361719
• LogD (pH = 7.4): -0.34975526
• Log P: 1.2721831
• 摩尔折射率: 76.6731 cm^3
• 极化性: 30.301748 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3