[(6-methoxy-2H-chromen-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 434696
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(c(sc1)CCN(CC1=Cc2c(OC1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN(CCc1scnc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-18(23-12-19-13)6-7-20(2)10-14-8-15-9-16(21-3)4-5-17(15)22-11-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: FVDDTFMNBAKFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-chromen-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(6-methoxy-2H-chromen-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[(6-methoxy-2H-chromen-3-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.046703115
• LogD (pH = 7.4): 1.7268199
• Log P: 2.6261196
• 摩尔折射率: 94.7031 cm^3
• 极化性: 36.085014 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.4
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6