N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 645976
• 分子式: C30H27FN2O5
• 平均质量: 514.5441832
• 单一同位素质量: 514.19040019
• SMILES: c1(nc2c(cc1CN(C(=O)c1cc3c(OCO3)cc1)CC1OCCC1)ccc(c2)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(F)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C30H27FN2O5/c1-35-26-7-3-2-6-24(26)29-21(13-19-8-10-22(31)15-25(19)32-29)16-33(17-23-5-4-12-36-23)30(34)20-9-11-27-28(14-20)38-18-37-27/h2-3,6-11,13-15,23H,4-5,12,16-18H2,1H3
• InChIKey: OHNUMSANTJVWNX-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-fluoro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.21304
• LogD (pH = 7.4): 5.2132916
• Log P: 5.213295
• 摩尔折射率: 138.9291 cm^3
• 极化性: 55.955112 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.62
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6