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

• ChemBase编号: 755183
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: C(=O)(NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC(CNC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C29H31N3O2/c1-21-6-11-25(12-7-21)29(33)31-18-22(2)34-27-13-8-23(9-14-27)19-32(3)20-24-10-15-28-26(17-24)5-4-16-30-28/h4-17,22H,18-20H2,1-3H3,(H,31,33)
• InChIKey: SQKVYTJDDCEAPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2080145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4539416
• LogD (pH = 7.4): 4.189156
• Log P: 5.4451327
• 摩尔折射率: 137.1219 cm^3
• 极化性: 54.047337 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: 4.76
• LOG S: -6.13
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9