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

• ChemBase编号: 552414
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: C(=O)(c1nocc1)N(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)c1nocc1
• InChI: InChI=1S/C17H18N2O4/c20-17(14-7-8-23-18-14)19(13-3-1-2-4-13)10-12-5-6-15-16(9-12)22-11-21-15/h5-9,13H,1-4,10-11H2
• InChIKey: HNVWBSHPIPYGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7240424
• LogD (pH = 7.4): 2.7240424
• Log P: 2.7240424
• 摩尔折射率: 82.7925 cm^3
• 极化性: 31.581999 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.71
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4