5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 830337
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: s1c(C2N(Cc3cc4c(OCCO4)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N2O3S/c19-18(21)17-6-5-16(24-17)13-2-1-7-20(13)11-12-3-4-14-15(10-12)23-9-8-22-14/h3-6,10,13H,1-2,7-9,11H2,(H2,19,21)
• InChIKey: HESKJIZSINHDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47437745
• LogD (pH = 7.4): 2.1311038
• Log P: 2.513774
• 摩尔折射率: 93.1343 cm^3
• 极化性: 35.752613 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4