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

• ChemBase编号: 467390
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O/c1-12-4-5-15(8-13(12)2)19(23)22-11-18-14(3)21-10-16-9-20-7-6-17(16)18/h4-5,8,10,20H,6-7,9,11H2,1-3H3,(H,22,23)
• InChIKey: HQIDSKPYPVNMMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.235362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7180301
• LogD (pH = 7.4): 0.81421244
• Log P: 2.3108132
• 摩尔折射率: 93.7203 cm^3
• 极化性: 35.230682 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -1.88
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3