(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase编号: 389061
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(oc(c1CN1CC(CN)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c1-12-15(10-22-5-3-4-13(8-20)9-22)21-19(26-12)14-6-16(23-2)18-17(7-14)24-11-25-18/h6-7,13H,3-5,8-11,20H2,1-2H3
• InChIKey: CIKXHDFICBMGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• 别名: 1-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3829772
• LogD (pH = 7.4): -1.4638767
• Log P: 1.3412349
• 摩尔折射率: 107.3703 cm^3
• 极化性: 38.550484 Å^3
• 极化表面积: 82.98 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.54
• 极化表面积: 82.98 Å^2
• 可自由旋转的化学键: 5