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

• ChemBase编号: 740722
• 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)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H23N3O/c1-16-22(20-11-12-24-13-18(20)14-25-16)15-26-23(27)21-10-6-5-9-19(21)17-7-3-2-4-8-17/h2-10,14,24H,11-13,15H2,1H3,(H,26,27)
• InChIKey: DWEQHPMPSUEPQU-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-phenylbenzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylbenzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.402796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09764746
• LogD (pH = 7.4): 1.4345951
• Log P: 2.9311957
• 摩尔折射率: 108.7741 cm^3
• 极化性: 42.71448 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: 2.56
• LOG S: -2.69
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4