2-ethyl-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 649034
• 分子式: C28H33FN2O3
• 平均质量: 464.5716232
• 单一同位素质量: 464.24752115
• SMILES: c1(nc2c(cc1CN(C(=O)C(CC)CC)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2ccc(cc2nc1c1ccccc1OC)F)CC1CCCO1)CC
• InChI: InChI=1S/C28H33FN2O3/c1-4-19(5-2)28(32)31(18-23-9-8-14-34-23)17-21-15-20-12-13-22(29)16-25(20)30-27(21)24-10-6-7-11-26(24)33-3/h6-7,10-13,15-16,19,23H,4-5,8-9,14,17-18H2,1-3H3
• InChIKey: XILOHTDQJMTVPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.868291
• LogD (pH = 7.4): 5.868543
• Log P: 5.8685465
• 摩尔折射率: 130.8951 cm^3
• 极化性: 53.344604 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.11
• LOG S: -4.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6