N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 468488
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H30N4O4/c1-18-3-4-20-14-22(27(29-24(20)13-18)31-11-9-30(10-12-31)19(2)33)16-32(23-6-7-23)28(34)21-5-8-25-26(15-21)36-17-35-25/h3-5,8,13-15,23H,6-7,9-12,16-17H2,1-2H3
• InChIKey: JBQSVITUDMIJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-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): 3.0275013
• LogD (pH = 7.4): 3.5198803
• Log P: 3.5321007
• 摩尔折射率: 136.5464 cm^3
• 极化性: 52.889 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5