N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(thian-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 594968
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCSCC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4S/c1-24(16-6-8-29-9-7-16)12-15-3-4-17(21(26)23-15)20(25)22-11-14-2-5-18-19(10-14)28-13-27-18/h2-5,10,16H,6-9,11-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: WSJRVTLJIDWNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(thian-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[methyl(thian-4-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7852983
• LogD (pH = 7.4): -0.03457247
• Log P: 0.9356048
• 摩尔折射率: 114.7607 cm^3
• 极化性: 43.652752 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.95
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6