1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-[methyl(propan-2-yl)amino]propan-1-one

• ChemBase编号: 317910
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c12c(noc2CCN(C(=O)C(CN(C(C)C)C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(C)C)CC(C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N3O4/c1-13(2)23(4)10-14(3)21(25)24-8-7-17-16(11-24)20(22-28-17)15-5-6-18-19(9-15)27-12-26-18/h5-6,9,13-14H,7-8,10-12H2,1-4H3
• InChIKey: UMAYRYYQJKHKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-[methyl(propan-2-yl)amino]propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-[isopropyl(methyl)amino]-2-methylpropan-1-one
• 别名: 3-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-isopropyl-N,2-dimethyl-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1188419
• LogD (pH = 7.4): -0.18678345
• Log P: 2.3384602
• 摩尔折射率: 106.0128 cm^3
• 极化性: 41.98345 Å^3
• 极化表面积: 68.04 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: 2.32
• LOG S: -3.99
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5