N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclobutanecarboxamide

• ChemBase编号: 778753
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C21H29N3O3/c1-23(2)20-17(12-16-8-9-18(27-4)13-19(16)22-20)14-24(10-11-26-3)21(25)15-6-5-7-15/h8-9,12-13,15H,5-7,10-11,14H2,1-4H3
• InChIKey: KHDYYLYNMLSXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclobutanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.465669
• LogD (pH = 7.4): 3.0069206
• Log P: 3.0214112
• 摩尔折射率: 107.0422 cm^3
• 极化性: 42.01663 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.06
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5