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

• ChemBase编号: 795576
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2/c1-12-17(16-6-7-19-9-14(16)10-20-12)11-21-18(23)8-13-2-4-15(22)5-3-13/h2-5,10,19,22H,6-9,11H2,1H3,(H,21,23)
• InChIKey: INLSLWIRFWHKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.593239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0653846
• LogD (pH = 7.4): -0.5325445
• Log P: 0.59905076
• 摩尔折射率: 89.6702 cm^3
• 极化性: 34.35765 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -0.71
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4