N-(dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 826219
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(NC(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C21H29FN4O2/c1-14(2)19-13-26(21(27)23-20-15(3)24-28-16(20)4)11-5-10-25(19)12-17-6-8-18(22)9-7-17/h6-9,14,19H,5,10-13H2,1-4H3,(H,23,27)
• InChIKey: ZZJYOHQEZQBHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carboxamide
• 别名: N-(3,5-dimethyl-4-isoxazolyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.712863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.535642
• LogD (pH = 7.4): 2.3076189
• Log P: 3.0985644
• 摩尔折射率: 109.7332 cm^3
• 极化性: 40.655838 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.48
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4