6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(methylsulfanyl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 367824
• 分子式: C19H27FN2O3S
• 平均质量: 382.4926832
• 单一同位素质量: 382.17264195
• SMILES: N1(C(=O)CN(C(=O)CSC)CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CSCC(=O)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C19H27FN2O3S/c1-14(2)8-21-9-17(25-12-15-5-4-6-16(20)7-15)10-22(11-18(21)23)19(24)13-26-3/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: WQPNQEZVIVIWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(methylsulfanyl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(methylsulfanyl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-[(methylthio)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1017761
• LogD (pH = 7.4): 2.1017761
• Log P: 2.1017761
• 摩尔折射率: 101.7576 cm^3
• 极化性: 39.402294 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5