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

• ChemBase编号: 702821
• 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)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2/c1-12-17(16-6-7-19-8-15(16)9-20-12)10-21-18(23)14-4-2-13(11-22)3-5-14/h2-5,9,19,22H,6-8,10-11H2,1H3,(H,21,23)
• InChIKey: UNUGIVJKSJZZKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.561053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5122225
• LogD (pH = 7.4): -0.97998005
• Log P: 0.5166206
• 摩尔折射率: 90.4538 cm^3
• 极化性: 34.15074 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: -0.08
• LOG S: -1.41
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4