1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylurea

• ChemBase编号: 861498
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCN(C(=O)CNC(=O)N(C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-4-16-14-22(18(25)12-20-19(26)21(2)3)11-10-17(24)23(16)13-15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3,(H,20,26)
• InChIKey: RMUOMQYSJCAXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylurea
• IUPAC传统名: 1-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylurea
• 别名: N'-[2-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.966464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27303824
• LogD (pH = 7.4): 0.2730383
• Log P: 0.27303833
• 摩尔折射率: 99.5189 cm^3
• 极化性: 38.31768 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5