[(5-methoxy-1,3-benzoxazol-2-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 389895
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c2c(oc1CNCc1c(OCC(=C)C)c(OC)ccc1)ccc(c2)OC
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C21H24N2O4/c1-14(2)13-26-21-15(6-5-7-19(21)25-4)11-22-12-20-23-17-10-16(24-3)8-9-18(17)27-20/h5-10,22H,1,11-13H2,2-4H3
• InChIKey: OYGOYPMDQVGWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-1,3-benzoxazol-2-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [(5-methoxy-1,3-benzoxazol-2-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(5-methoxy-1,3-benzoxazol-2-yl)-N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}methanamine

理论计算性质

JChem

• 摩尔折射率: 102.745 cm^3
• 极化性: 41.463146 Å^3
• 极化表面积: 65.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0170174
• LogD (pH = 7.4): 3.1089442
• Log P: 3.1774511

Provided by Chembridge

• 极化表面积: 65.75 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.5