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

• ChemBase编号: 741939
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CC(c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H25N3O/c1-14(16-6-4-3-5-7-16)10-20(24)23-13-19-15(2)22-12-17-11-21-9-8-18(17)19/h3-7,12,14,21H,8-11,13H2,1-2H3,(H,23,24)
• InChIKey: ZOPGKVRXURHHCV-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]-3-phenylbutanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenylbutanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.608212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0331271
• LogD (pH = 7.4): 0.4991103
• Log P: 1.9957235
• 摩尔折射率: 96.8389 cm^3
• 极化性: 37.45341 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.43
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5