2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1,3-oxazole

• ChemBase编号: 695618
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C22H26N2O5/c25-22(24-9-8-16(11-24)15-4-2-1-3-5-15)18-12-27-21(23-18)13-26-17-6-7-19-20(10-17)29-14-28-19/h6-7,10,12,15-16H,1-5,8-9,11,13-14H2
• InChIKey: LVEMDKSPVPOLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1,3-oxazole
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.23452
• LogD (pH = 7.4): 3.23452
• Log P: 3.23452
• 摩尔折射率: 104.5999 cm^3
• 极化性: 40.732403 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.18
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5