N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 864511
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc2c(nc1)CCCC2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnc2c(c1)CCCC2)C
• InChI: InChI=1S/C22H23N3O2/c1-25(22(26)17-12-15-6-3-4-8-19(15)24-13-17)14-16-9-10-20(27-2)21-18(16)7-5-11-23-21/h5,7,9-13H,3-4,6,8,14H2,1-2H3
• InChIKey: XMSBIAWTLLCATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.061001
• LogD (pH = 7.4): 3.1036196
• Log P: 3.1041925
• 摩尔折射率: 104.8284 cm^3
• 极化性: 41.166676 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4