N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 363645
• 分子式: C27H25ClN2O4
• 平均质量: 476.9514
• 单一同位素质量: 476.15028497
• SMILES: n1c(c(CN(C(=O)c2occc2)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccco1)CC1CCCO1
• InChI: InChI=1S/C27H25ClN2O4/c1-32-22-10-7-18(8-11-22)26-20(14-19-6-9-21(28)15-24(19)29-26)16-30(17-23-4-2-12-33-23)27(31)25-5-3-13-34-25/h3,5-11,13-15,23H,2,4,12,16-17H2,1H3
• InChIKey: QLHJLOPZTSOCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1108093
• LogD (pH = 7.4): 5.11164
• Log P: 5.111651
• 摩尔折射率: 130.1415 cm^3
• 极化性: 52.57585 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.17
• LOG S: -4.74
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6