N,4-dimethyl-N-[3-(4-methylphenoxy)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 650339
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCCOc2ccc(cc2)C)C)ccc1C
• Canonical SMILES: Cc1ccc(cc1)OCCCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C22H27N3O3/c1-16-5-9-19(10-6-16)28-14-4-12-24(3)21(26)18-8-7-17(2)20(15-18)25-13-11-23-22(25)27/h5-10,15H,4,11-14H2,1-3H3,(H,23,27)
• InChIKey: QHDGYXVDWPNOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[3-(4-methylphenoxy)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[3-(4-methylphenoxy)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[3-(4-methylphenoxy)propyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8224723
• LogD (pH = 7.4): 2.8224723
• Log P: 2.8224723
• 摩尔折射率: 110.0131 cm^3
• 极化性: 41.453827 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7