N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 636995
• 分子式: C30H32FN5O4
• 平均质量: 545.6045832
• 单一同位素质量: 545.24383275
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C30H32FN5O4/c1-20-13-21(2)36(33-20)8-7-29(37)35(17-22-3-6-27-28(14-22)40-19-39-27)18-24-15-23-4-5-25(31)16-26(23)32-30(24)34-9-11-38-12-10-34/h3-6,13-16H,7-12,17-19H2,1-2H3
• InChIKey: UHLFTOMVBOTMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.845238
• LogD (pH = 7.4): 3.9425912
• Log P: 3.9439802
• 摩尔折射率: 160.0486 cm^3
• 极化性: 57.46426 Å^3
• 极化表面积: 81.95 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: 4.08
• LOG S: -6.14
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8