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

• ChemBase编号: 347216
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2S/c1-13-18(17-6-7-20-10-15(17)11-21-13)12-22-19(24)14-2-4-16(5-3-14)25-9-8-23/h2-5,11,20,23H,6-10,12H2,1H3,(H,22,24)
• InChIKey: RHWPKOLFDGHXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710881
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0664432
• LogD (pH = 7.4): -0.5342006
• Log P: 0.9624001
• 摩尔折射率: 102.8923 cm^3
• 极化性: 39.043198 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -1.49
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6