N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 794088
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C1OCCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCO1)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C24H29N3O5/c1-26(2)23-16(13-18-19(29-3)9-10-20(30-4)22(18)25-23)14-27(15-17-7-5-11-31-17)24(28)21-8-6-12-32-21/h5,7,9-11,13,21H,6,8,12,14-15H2,1-4H3
• InChIKey: ZQJNJEUJDJWLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)oxolane-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.844234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.887011
• LogD (pH = 7.4): 2.9143422
• Log P: 2.9147024
• 摩尔折射率: 121.2049 cm^3
• 极化性: 47.318485 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.52
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5