N-[3-({[3-(2-methoxyphenoxy)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 497470
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(Nc1cc(N(C(=O)C)C)ccc1)N(CCCOc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCCCN(C(=O)Nc1cccc(c1)N(C(=O)C)C)C
• InChI: InChI=1S/C21H27N3O4/c1-16(25)24(3)18-10-7-9-17(15-18)22-21(26)23(2)13-8-14-28-20-12-6-5-11-19(20)27-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,26)
• InChIKey: ADKZAIMIBWIMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(2-methoxyphenoxy)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: N-[3-({[3-(2-methoxyphenoxy)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: N-[3-({[[3-(2-methoxyphenoxy)propyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.154882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9728773
• LogD (pH = 7.4): 1.9728765
• Log P: 1.9728773
• 摩尔折射率: 109.2508 cm^3
• 极化性: 41.385254 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8