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

• ChemBase编号: 334432
• 分子式: C29H31FN4O3
• 平均质量: 502.5798432
• 单一同位素质量: 502.23801909
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1)C)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)CCn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C29H31FN4O3/c1-20-11-13-34(32-20)14-12-28(35)33(19-24-6-5-15-37-24)18-22-16-21-9-10-23(30)17-26(21)31-29(22)25-7-3-4-8-27(25)36-2/h3-4,7-11,13,16-17,24H,5-6,12,14-15,18-19H2,1-2H3
• InChIKey: ZNVVDRHEMWXDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -6.5
• 极化表面积: 69.48 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2053747
• LogD (pH = 7.4): 4.206688
• Log P: 4.2067046
• 摩尔折射率: 150.1849 cm^3
• 极化性: 55.967674 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9