1-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-3,3-dimethylurea

• ChemBase编号: 851961
• 分子式: C20H31FN4O2
• 平均质量: 378.4841432
• 单一同位素质量: 378.24310447
• SMILES: N1(C(CN(C(=O)CNC(=O)N(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C20H31FN4O2/c1-15(2)18-14-25(19(26)12-22-20(27)23(3)4)11-5-10-24(18)13-16-6-8-17(21)9-7-16/h6-9,15,18H,5,10-14H2,1-4H3,(H,22,27)
• InChIKey: RFVDSDVZBNCZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)-3,3-dimethylurea
• IUPAC传统名: 1-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)-3,3-dimethylurea
• 别名: N'-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.056092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1512818
• LogD (pH = 7.4): 0.6227431
• Log P: 1.5039117
• 摩尔折射率: 104.6918 cm^3
• 极化性: 40.13138 Å^3
• 极化表面积: 55.89 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: 2.63
• LOG S: -4.21
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5