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

• ChemBase编号: 566519
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H27N3O/c1-14-19(18-9-10-22-11-16(18)12-23-14)13-24-20(25)15-5-7-17(8-6-15)21(2,3)4/h5-8,12,22H,9-11,13H2,1-4H3,(H,24,25)
• InChIKey: IHDWAAPAEJFVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.1998166
• LogD (pH = 7.4): 1.332426
• Log P: 2.8290267
• 摩尔折射率: 102.3038 cm^3
• 极化性: 38.995266 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
• Acid pKa: 15.083821
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.79
• LOG S: -2.74
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2