1-(4-fluorophenyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase编号: 708374
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2S/c1-23-13-16-7-8-17(24-16)18(22)21-10-2-9-20(11-12-21)15-5-3-14(19)4-6-15/h3-8H,2,9-13H2,1H3
• InChIKey: CTOAICWCKUKFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.109549
• LogD (pH = 7.4): 3.1329308
• Log P: 3.1332371
• 摩尔折射率: 94.8013 cm^3
• 极化性: 35.120987 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4