(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 544333
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(CC1Oc2c(OC1)cccc2)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(s1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N2O3S/c1-13-8-9-19(26-13)20-21-16(14(2)24-20)11-22(3)10-15-12-23-17-6-4-5-7-18(17)25-15/h4-9,15H,10-12H2,1-3H3
• InChIKey: RYPPVNQURYRURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5057836
• LogD (pH = 7.4): 3.8300712
• Log P: 3.9599667
• 摩尔折射率: 111.702 cm^3
• 极化性: 39.73544 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.39
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5