N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 631865
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C27H29N3O4/c1-19(14-28-27(32)24-17-30(3)25-10-5-4-9-23(25)26(24)31)34-22-8-6-7-20(13-22)15-29(2)16-21-11-12-33-18-21/h4-13,17-19H,14-16H2,1-3H3,(H,28,32)
• InChIKey: YHZWJXJZYYLRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.021821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3682203
• LogD (pH = 7.4): 3.101656
• Log P: 3.656579
• 摩尔折射率: 132.6864 cm^3
• 极化性: 50.257862 Å^3
• 极化表面积: 75.02 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: 2.72
• LOG S: -4.46
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 9