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

• ChemBase编号: 666901
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N3O3/c1-10-14(13-4-5-17-6-11(13)7-18-10)8-19-16(21)15-3-2-12(9-20)22-15/h2-3,7,17,20H,4-6,8-9H2,1H3,(H,19,21)
• InChIKey: WNZLTFBIXPURHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.531972
• LogD (pH = 7.4): -1.9997282
• Log P: -0.5031316
• 摩尔折射率: 82.7222 cm^3
• 极化性: 31.055449 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 3
• Log P: -0.82
• LOG S: -0.71
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4