N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide

• ChemBase编号: 535694
• 分子式: C28H28N2O3S
• 平均质量: 472.59852
• 单一同位素质量: 472.18206377
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C28H28N2O3S/c31-28(27-13-12-22-7-1-2-11-26(22)29-27)30(20-24-9-4-15-32-24)19-21-6-3-8-23(18-21)33-16-14-25-10-5-17-34-25/h1-3,5-8,10-13,17-18,24H,4,9,14-16,19-20H2
• InChIKey: XTFBXGPPYCWJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7261457
• LogD (pH = 7.4): 5.7261496
• Log P: 5.72615
• 摩尔折射率: 134.1775 cm^3
• 极化性: 52.913616 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.47
• LOG S: -6.15
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9