5-acetyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 465396
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H22N2O5/c1-10-17(11(2)21-18(10)12(3)22)19(23)20-9-13-7-15-16(8-14(13)24-4)26-6-5-25-15/h7-8,21H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: KEHLCQBSKIVJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.509225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3980116
• LogD (pH = 7.4): 1.3979824
• Log P: 1.398012
• 摩尔折射率: 97.2963 cm^3
• 极化性: 36.448315 Å^3
• 极化表面积: 89.65 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: 2
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 5