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

• ChemBase编号: 639418
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O/c1-13-17(16-7-8-19-10-15(16)11-20-13)12-21-18(22)9-14-5-3-2-4-6-14/h2-6,11,19H,7-10,12H2,1H3,(H,21,22)
• InChIKey: BXGUGKMDKAFTPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7647147
• LogD (pH = 7.4): -0.23247725
• Log P: 1.2641357
• 摩尔折射率: 87.6893 cm^3
• 极化性: 33.76338 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -0.5
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4