N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 372853
• 分子式: C29H31ClN4O3
• 平均质量: 519.03444
• 单一同位素质量: 518.20846855
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)CCn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C29H31ClN4O3/c1-20-11-13-34(32-20)14-12-28(35)33(19-26-4-3-15-37-26)18-23-16-22-5-8-24(30)17-27(22)31-29(23)21-6-9-25(36-2)10-7-21/h5-11,13,16-17,26H,3-4,12,14-15,18-19H2,1-2H3
• InChIKey: SUMHFMMAWOACQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.666131
• LogD (pH = 7.4): 4.6680236
• Log P: 4.6680474
• 摩尔折射率: 154.7733 cm^3
• 极化性: 58.1819 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.21
• LOG S: -6.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8