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

• ChemBase编号: 360917
• 分子式: C19H29FN4O2
• 平均质量: 364.4575632
• 单一同位素质量: 364.22745441
• SMILES: N1(C(CN(C(=O)CCNC(=O)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN4O2/c1-14(2)17-13-24(18(25)8-9-22-19(21)26)11-3-10-23(17)12-15-4-6-16(20)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H3,21,22,26)
• InChIKey: XQMWKCUSVBPSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-oxopropyl)urea
• IUPAC传统名: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-oxopropylurea
• 别名: N-{3-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}urea

理论计算性质

JChem

• Acid pKa: 15.297479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3843265
• LogD (pH = 7.4): 0.38921994
• Log P: 1.2935724
• 摩尔折射率: 99.5978 cm^3
• 极化性: 38.295715 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6