N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 461624
• 分子式: C30H35FN4O5
• 平均质量: 550.6211032
• 单一同位素质量: 550.25914846
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc(F)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc(c1)F)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H35FN4O5/c1-20(36)33-11-13-34(14-12-33)29-22(17-25-26(38-2)9-10-27(39-3)28(25)32-29)18-35(19-24-8-5-15-40-24)30(37)21-6-4-7-23(31)16-21/h4,6-7,9-10,16-17,24H,5,8,11-15,18-19H2,1-3H3
• InChIKey: GEWVFUVSBNXGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-fluoro-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1533153
• LogD (pH = 7.4): 3.1755388
• Log P: 3.1758296
• 摩尔折射率: 149.9246 cm^3
• 极化性: 57.757957 Å^3
• 极化表面积: 84.44 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.84
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6