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

• ChemBase编号: 597378
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C1(C(=O)NC2c3c(CCC2)cccc3)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C22H22N2O4/c25-22(23-18-7-3-5-15-4-1-2-6-17(15)18)21-12-16(24-28-21)10-14-8-9-19-20(11-14)27-13-26-19/h1-2,4,6,8-9,11,18,21H,3,5,7,10,12-13H2,(H,23,25)
• InChIKey: YXTWBOWAKFZBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.998698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7058454
• LogD (pH = 7.4): 3.7095263
• Log P: 3.7095745
• 摩尔折射率: 102.4711 cm^3
• 极化性: 40.055958 Å^3
• 极化表面积: 69.15 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: 1
• Log P: 4.18
• LOG S: -4.07
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4