3,3-dimethyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}urea

• ChemBase编号: 822407
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(NCC(=O)N1CCN(c2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)NCC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C17H26N4O2/c1-14-7-4-5-8-15(14)20-9-6-10-21(12-11-20)16(22)13-18-17(23)19(2)3/h4-5,7-8H,6,9-13H2,1-3H3,(H,18,23)
• InChIKey: FLFYLFIMTFSVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.236038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61029196
• LogD (pH = 7.4): 0.73535573
• Log P: 0.73720807
• 摩尔折射率: 91.9881 cm^3
• 极化性: 34.47971 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3