N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide

• ChemBase编号: 611962
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(CN(C(=O)C2CCC2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C25H33N3O3/c1-30-21-10-9-19-14-20(24(26-23(19)15-21)27-11-2-3-12-27)16-28(17-22-8-5-13-31-22)25(29)18-6-4-7-18/h9-10,14-15,18,22H,2-8,11-13,16-17H2,1H3
• InChIKey: GEDPDPURGXYJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclobutanecarboxamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3833914
• LogD (pH = 7.4): 3.880352
• Log P: 3.8927732
• 摩尔折射率: 121.7944 cm^3
• 极化性: 47.92653 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.41
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6