N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)benzamide

• ChemBase编号: 338809
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3OS/c1-12-17(16-7-8-19-9-14(16)10-20-12)11-21-18(22)13-3-5-15(23-2)6-4-13/h3-6,10,19H,7-9,11H2,1-2H3,(H,21,22)
• InChIKey: KLQBLLVVRCYZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylsulfanyl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.806207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1166557
• LogD (pH = 7.4): 0.41558686
• Log P: 1.9121875
• 摩尔折射率: 96.3968 cm^3
• 极化性: 36.58334 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.95
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4