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

• ChemBase编号: 781770
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN(C1CCOC1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN(C1CCOC1)C)C
• InChI: InChI=1S/C18H22N2O5/c1-11-14(8-20(2)13-4-5-22-9-13)19-18(25-11)12-6-15(21-3)17-16(7-12)23-10-24-17/h6-7,13H,4-5,8-10H2,1-3H3
• InChIKey: AABLSPJTHBJJAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1942123
• LogD (pH = 7.4): 1.3079915
• Log P: 1.529126
• 摩尔折射率: 100.8794 cm^3
• 极化性: 35.896687 Å^3
• 极化表面积: 66.19 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: 0
• Log P: 1.7
• LOG S: -0.68
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 4