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

• ChemBase编号: 381146
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N3O3/c1-12-16-5-4-15(26-3)8-19(16)27-20(12)21(25)24-11-18-13(2)23-10-14-9-22-7-6-17(14)18/h4-5,8,10,22H,6-7,9,11H2,1-3H3,(H,24,25)
• InChIKey: CHPJIABGSGARGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-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: 13.493033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3099967
• LogD (pH = 7.4): 0.22224659
• Log P: 1.718845
• 摩尔折射率: 103.8609 cm^3
• 极化性: 40.36252 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.49
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 4