1-(5-ethylthiophene-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 678527
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2OS/c1-2-17-12-14(13-23-17)18(22)21-9-3-8-20(10-11-21)16-6-4-15(19)5-7-16/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: MYUBJOXDNYTXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.059321
• LogD (pH = 7.4): 4.0827045
• Log P: 4.083011
• 摩尔折射率: 93.2463 cm^3
• 极化性: 34.31593 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3