3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 339600
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CC(c2c(C)cccc2)(CC1)O)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H24N2O4/c1-14-5-3-4-6-16(14)21(25)7-8-23(13-21)20(24)22-17-12-19-18(11-15(17)2)26-9-10-27-19/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,22,24)
• InChIKey: BSYUKUNHIMCFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.37346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7710798
• LogD (pH = 7.4): 2.7710793
• Log P: 2.7710798
• 摩尔折射率: 103.792 cm^3
• 极化性: 39.192997 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2