N-{[4-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 825162
• 分子式: C30H28N2O5
• 平均质量: 496.55372
• 单一同位素质量: 496.19982201
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1ccc(OCc2cc3c(OCO3)cc2)cc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(Cc1ccc(cc1)OCc1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C30H28N2O5/c33-30(27-13-10-23-4-1-2-6-26(23)31-27)32(18-25-5-3-15-34-25)17-21-7-11-24(12-8-21)35-19-22-9-14-28-29(16-22)37-20-36-28/h1-2,4,6-14,16,25H,3,5,15,17-20H2
• InChIKey: UVYDLGHWTWJDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-{[4-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• 别名: N-[4-(1,3-benzodioxol-5-ylmethoxy)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): 5.1478367
• LogD (pH = 7.4): 5.1478405
• Log P: 5.1478405
• 摩尔折射率: 138.1891 cm^3
• 极化性: 54.95663 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 5.06
• LOG S: -5.04
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8