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

• ChemBase编号: 321221
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N3O2/c1-12-18(17-6-7-20-9-16(17)10-21-12)11-22-19(24)15-5-3-4-14(8-15)13(2)23/h3-5,8,10,20H,6-7,9,11H2,1-2H3,(H,22,24)
• InChIKey: PPABHGDDZDKAGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1872253
• LogD (pH = 7.4): -0.65498275
• Log P: 0.8416179
• 摩尔折射率: 94.0407 cm^3
• 极化性: 35.4301 Å^3
• 极化表面积: 71.09 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.96
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4