4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 786861
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)[nH]c(=O)[nH]c1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)17-12-24(18(25)16-10-21-19(26)22-16)9-3-8-23(17)11-14-4-6-15(20)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H2,21,22,26)
• InChIKey: GYFRSMSHNZRLFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.173286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6654368
• LogD (pH = 7.4): 1.1014535
• Log P: 1.694909
• 摩尔折射率: 98.4244 cm^3
• 极化性: 37.3306 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4