3,6-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 343659
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N3O2/c1-12-4-5-16-13(2)20(26-19(16)8-12)21(25)24-11-18-14(3)23-10-15-9-22-7-6-17(15)18/h4-5,8,10,22H,6-7,9,11H2,1-3H3,(H,24,25)
• InChIKey: UHSWKXLQIOZPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6389043
• LogD (pH = 7.4): 0.8933389
• Log P: 2.3899376
• 摩尔折射率: 102.4389 cm^3
• 极化性: 39.617504 Å^3
• 极化表面积: 67.16 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.9
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3