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

• ChemBase编号: 404378
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1(C(CN(C(=O)CNC(=O)N)CCC1)C(C)C)CC1CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C15H28N4O2/c1-11(2)13-10-19(14(20)8-17-15(16)21)7-3-6-18(13)9-12-4-5-12/h11-13H,3-10H2,1-2H3,(H3,16,17,21)
• InChIKey: LOBMALQWCDLREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethylurea
• 别名: N-{2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 15.3041935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4399512
• LogD (pH = 7.4): -2.2410138
• Log P: -0.030038133
• 摩尔折射率: 82.0114 cm^3
• 极化性: 31.994667 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 0.97
• LOG S: -2.19
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5