2-ethyl-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 383004
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C17H22N4O2/c1-4-15-21-11(3)16(23-15)17(22)20-9-14-10(2)19-8-12-7-18-6-5-13(12)14/h8,18H,4-7,9H2,1-3H3,(H,20,22)
• InChIKey: GMDPZQVTAUPXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.985109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9280071
• LogD (pH = 7.4): -1.3957623
• Log P: 0.100833625
• 摩尔折射率: 87.8839 cm^3
• 极化性: 33.075493 Å^3
• 极化表面积: 80.05 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: 2
• Log P: -0.32
• LOG S: -1.23
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4