2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 368443
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(N2CCN(Cc3c(F)cccc3)CCC2)C(=O)O)cscc1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)C(c1ccsc1)C(=O)O
• InChI: InChI=1S/C18H21FN2O2S/c19-16-5-2-1-4-14(16)12-20-7-3-8-21(10-9-20)17(18(22)23)15-6-11-24-13-15/h1-2,4-6,11,13,17H,3,7-10,12H2,(H,22,23)
• InChIKey: CHFSGCIJBBTLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(thiophen-3-yl)acetic acid
• IUPAC传统名: {4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}(thiophen-3-yl)acetic acid
• 别名: [4-(2-fluorobenzyl)-1,4-diazepan-1-yl](3-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7387934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39378878
• LogD (pH = 7.4): 0.42697352
• Log P: 0.42946026
• 摩尔折射率: 93.2809 cm^3
• 极化性: 35.812576 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5