N-{2-[(4-{[(4-methylphenyl)amino]methyl}phenyl)formamido]ethyl}acetamide

• ChemBase编号: 655050
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1ccc(CNc2ccc(cc2)C)cc1)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(cc1)CNc1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-3-9-18(10-4-14)22-13-16-5-7-17(8-6-16)19(24)21-12-11-20-15(2)23/h3-10,22H,11-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XZUDRAYLUHNYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-{[(4-methylphenyl)amino]methyl}phenyl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(4-{[(4-methylphenyl)amino]methyl}phenyl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-4-{[(4-methylphenyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.812747
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7503107
• LogD (pH = 7.4): 1.7797096
• Log P: 1.7800976
• 摩尔折射率: 97.2743 cm^3
• 极化性: 36.06929 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.03
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7