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

• ChemBase编号: 543536
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1(OCCC1)C
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H23N3O2/c1-11-14(13-4-6-17-8-12(13)9-18-11)10-19-15(20)16(2)5-3-7-21-16/h9,17H,3-8,10H2,1-2H3,(H,19,20)
• InChIKey: IXFCDJBURUBPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.722655
• LogD (pH = 7.4): -1.1904168
• Log P: 0.30619404
• 摩尔折射率: 81.4204 cm^3
• 极化性: 31.49545 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -0.61
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3