N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 381789
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C(=O)(N(Cc1cc(c(OCC2OCCCC2)cc1)OC)C1CCCC1)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1cc(ccc1OCC1CCCCO1)CN(C(=O)c1ccc2c(n1)cccc2)C1CCCC1
• InChI: InChI=1S/C29H34N2O4/c1-33-28-18-21(13-16-27(28)35-20-24-11-6-7-17-34-24)19-31(23-9-3-4-10-23)29(32)26-15-14-22-8-2-5-12-25(22)30-26/h2,5,8,12-16,18,23-24H,3-4,6-7,9-11,17,19-20H2,1H3
• InChIKey: KSVLJRSCCHYQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl}quinoline-2-carboxamide
• 别名: N-cyclopentyl-N-[3-methoxy-4-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4417295
• LogD (pH = 7.4): 5.4417334
• Log P: 5.4417334
• 摩尔折射率: 135.287 cm^3
• 极化性: 53.908566 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.71
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7