3-chloro-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 651194
• 分子式: C16H13ClFN3O2S
• 平均质量: 365.8097232
• 单一同位素质量: 365.04010357
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H13ClFN3O2S/c1-21(7-11-19-15(23-20-11)8-5-6-8)16(22)14-13(17)12-9(18)3-2-4-10(12)24-14/h2-4,8H,5-7H2,1H3
• InChIKey: AFWDMNHKRZLHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.905963
• LogD (pH = 7.4): 3.905963
• Log P: 3.905963
• 摩尔折射率: 89.6545 cm^3
• 极化性: 34.153088 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.25
• LOG S: -4.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4