N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide

• ChemBase编号: 375694
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)C2OCCC2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1CCCO1
• InChI: InChI=1S/C25H29N3O3/c1-28(18-21-8-3-7-20-9-4-12-26-24(20)21)17-19-6-2-10-22(16-19)30-15-13-27-25(29)23-11-5-14-31-23/h2-4,6-10,12,16,23H,5,11,13-15,17-18H2,1H3,(H,27,29)
• InChIKey: OZPUPBKGYLBNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]oxolane-2-carboxamide
• 别名: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.020536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.113663375
• LogD (pH = 7.4): 1.8330775
• Log P: 3.104594
• 摩尔折射率: 120.7311 cm^3
• 极化性: 48.340004 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.34
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9