2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 375281
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc3c(OCO3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c24-21(23-8-7-15-3-1-2-4-16(15)12-23)20-11-17(22-27-20)9-14-5-6-18-19(10-14)26-13-25-18/h1-6,10,20H,7-9,11-13H2
• InChIKey: ORCPTEWEHUVWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.338999
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9812498
• LogD (pH = 7.4): 2.984307
• Log P: 2.9843462
• 摩尔折射率: 98.4956 cm^3
• 极化性: 38.292286 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.58
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 3