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

• ChemBase编号: 643545
• 分子式: C34H38N4O5
• 平均质量: 582.68932
• 单一同位素质量: 582.28422034
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1c2c(ccc1)cccc2)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc3c1cccc3)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C34H38N4O5/c1-23(39)36-15-17-37(18-16-36)33-25(20-29-30(41-2)13-14-31(42-3)32(29)35-33)21-38(22-26-10-7-19-43-26)34(40)28-12-6-9-24-8-4-5-11-27(24)28/h4-6,8-9,11-14,20,26H,7,10,15-19,21-22H2,1-3H3
• InChIKey: ACLMUWMTSUIVOF-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}-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.00009
• LogD (pH = 7.4): 4.0223136
• Log P: 4.0226045
• 摩尔折射率: 166.1584 cm^3
• 极化性: 65.593796 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: 4.09
• LOG S: -4.97
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6