N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 665839
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C28H33N3O4/c32-28(27-12-9-23-4-1-2-6-26(23)29-27)31(21-25-5-3-16-34-25)20-22-7-10-24(11-8-22)35-19-15-30-13-17-33-18-14-30/h1-2,4,6-12,25H,3,5,13-21H2
• InChIKey: DJBJWQPNMITKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4094102
• LogD (pH = 7.4): 3.5270681
• Log P: 3.6002781
• 摩尔折射率: 134.9032 cm^3
• 极化性: 53.605522 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.71
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9