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

• ChemBase编号: 402538
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H23N3O/c1-16-22(21-11-12-24-13-20(21)14-25-16)15-26-23(27)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,24H,11-13,15H2,1H3,(H,26,27)
• InChIKey: NSDNHWRIBKDMNE-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]-4-phenylbenzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylbenzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.840292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09764747
• LogD (pH = 7.4): 1.4345951
• Log P: 2.9311957
• 摩尔折射率: 108.7741 cm^3
• 极化性: 42.710556 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: 2.75
• LOG S: -2.85
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4