5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 733718
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: s1c(C2N(Cc3cc4c(c(c3)OC)OCO4)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4S/c1-20-19(22)17-6-5-16(26-17)13-4-3-7-21(13)10-12-8-14(23-2)18-15(9-12)24-11-25-18/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,20,22)
• InChIKey: IZLLZFLJMMLENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9135838
• LogD (pH = 7.4): 2.4460173
• Log P: 2.6898797
• 摩尔折射率: 99.3037 cm^3
• 极化性: 38.289566 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5