5-methyl-N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]thiophene-2-carboxamide

• ChemBase编号: 636835
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c1(sc(cc1)C)C(=O)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H29N3O2S/c1-19(16-29-27(31)26-13-6-20(2)33-26)32-24-10-7-21(8-11-24)17-30(3)18-22-9-12-25-23(15-22)5-4-14-28-25/h4-15,19H,16-18H2,1-3H3,(H,29,31)
• InChIKey: NTJIFPXGOFHBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]thiophene-2-carboxamide
• 别名: 5-methyl-N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.540505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4992628
• LogD (pH = 7.4): 4.2344766
• Log P: 5.4904537
• 摩尔折射率: 134.0269 cm^3
• 极化性: 52.657448 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 4.6
• LOG S: -5.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9