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

• ChemBase编号: 763584
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3OS/c1-13-18(17-7-8-20-10-15(17)11-21-13)12-22-19(23)9-14-3-5-16(24-2)6-4-14/h3-6,11,20H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: WRLPYDOCBYBYSN-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]-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.323616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1364975
• LogD (pH = 7.4): 0.3957399
• Log P: 1.8923529
• 摩尔折射率: 100.4482 cm^3
• 极化性: 38.644436 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.24
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5