N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 834558
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N2O5S/c18-15(14-11-21-12-5-1-2-6-13(12)22-14)16-7-10-23(19,20)17-8-3-4-9-17/h1-2,5-6,14H,3-4,7-11H2,(H,16,18)
• InChIKey: ASKRGJVYFWFBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.108384274
• LogD (pH = 7.4): -0.10838594
• Log P: -0.10838425
• 摩尔折射率: 83.1203 cm^3
• 极化性: 33.41571 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.19
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4