N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 392312
• 分子式: C30H26F4N2O3
• 平均质量: 538.5326528
• 单一同位素质量: 538.18795558
• SMILES: c1(nc2c(cc1CN(C(=O)c1ccc(C(F)(F)F)cc1)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)c1ccc(cc1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C30H26F4N2O3/c1-38-27-7-3-2-6-25(27)28-21(15-20-10-13-23(31)16-26(20)35-28)17-36(18-24-5-4-14-39-24)29(37)19-8-11-22(12-9-19)30(32,33)34/h2-3,6-13,15-16,24H,4-5,14,17-18H2,1H3
• InChIKey: QCHBAAZKOAFWGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4676547
• LogD (pH = 7.4): 6.4679065
• Log P: 6.46791
• 摩尔折射率: 139.1359 cm^3
• 极化性: 54.426296 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.88
• LOG S: -7.85
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6