N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 598261
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N1C(C=CC1)CCC)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: CCCC1C=CCN1C(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C17H22N2O3/c1-3-5-13-6-4-7-19(13)17(20)18-14-11-16-15(10-12(14)2)21-8-9-22-16/h4,6,10-11,13H,3,5,7-9H2,1-2H3,(H,18,20)
• InChIKey: QETNHIQOVADHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-propyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.626676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0906734
• LogD (pH = 7.4): 3.0906732
• Log P: 3.0906734
• 摩尔折射率: 87.2831 cm^3
• 极化性: 32.499104 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3