2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 865787
• 分子式: C28H30FN5O3
• 平均质量: 503.5679032
• 单一同位素质量: 503.23326807
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)Cn1nc(nc1C)C)CC1CCCO1
• InChI: InChI=1S/C28H30FN5O3/c1-18-30-19(2)34(32-18)17-27(35)33(16-23-7-6-12-37-23)15-21-13-20-10-11-22(29)14-25(20)31-28(21)24-8-4-5-9-26(24)36-3/h4-5,8-11,13-14,23H,6-7,12,15-17H2,1-3H3
• InChIKey: FKXJXZPQNXFDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-fluoro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7872713
• LogD (pH = 7.4): 3.7883153
• Log P: 3.7883286
• 摩尔折射率: 149.1332 cm^3
• 极化性: 55.00208 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.77
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7