2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 5047
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: O=C(C1CC1)Nc1sc2CCCCc2c1C(=O)N
• Canonical SMILES: O=C(C1CC1)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)
• InChIKey: VATFNEMGBRWLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-cyclopropaneamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

登记号

• PubChem SID: 99443869; 160968479
• PubChem CID: 673481

理论计算性质

JChem

• Acid pKa: 10.4028225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.022519
• LogD (pH = 7.4): 3.0221145
• Log P: 3.0225244
• 摩尔折射率: 71.0846 cm^3
• 极化性: 26.202883 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.79
• LOG S: -3.68
• 溶解度: 5.47e-02 g/l

详细说明

DrugBank - DB07398

Drug information: experimental