N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 660517
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C2CCCC2)c(ocn1)C(C)C
• Canonical SMILES: O=C(c1ncoc1C(C)C)N(C1CCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O4/c1-13(2)19-18(21-11-24-19)20(23)22(15-5-3-4-6-15)10-14-7-8-16-17(9-14)26-12-25-16/h7-9,11,13,15H,3-6,10,12H2,1-2H3
• InChIKey: JBRCRFXYUBVUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5-isopropyl-1,3-oxazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.388445
• LogD (pH = 7.4): 3.388445
• Log P: 3.388445
• 摩尔折射率: 96.2052 cm^3
• 极化性: 37.00261 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.81
• LOG S: -4.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5