[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine

• ChemBase编号: 554580
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: COc1cc2OCCOc2cc1CN(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)15-8-14(19-24-15)11-20(3)10-13-7-17-18(9-16(13)21-4)23-6-5-22-17/h7-9,12H,5-6,10-11H2,1-4H3
• InChIKey: PZILGHGGRFLTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl){[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl][(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9902233
• LogD (pH = 7.4): 2.5144646
• Log P: 2.5276508
• 摩尔折射率: 91.699 cm^3
• 极化性: 35.23509 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.8
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6