N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 839688
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)NCCNC(=O)C(c2ccc(cc2)C)N(C)C)c(Cl)cccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCNC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C20H24ClN3O2/c1-14-8-10-15(11-9-14)18(24(2)3)20(26)23-13-12-22-19(25)16-6-4-5-7-17(16)21/h4-11,18H,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: FMXHBFJKWSJDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: 2-chloro-N-(2-{[(dimethylamino)(4-methylphenyl)acetyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.557452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1390709
• LogD (pH = 7.4): 2.7236397
• Log P: 3.014819
• 摩尔折射率: 105.0596 cm^3
• 极化性: 40.18127 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7