methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-phenyloxolan-3-yl)methyl]amine

• ChemBase编号: 520938
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: C1(CN(CCc2c(ncs2)C)C)(c2ccccc2)COCC1
• Canonical SMILES: CN(CC1(COCC1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C18H24N2OS/c1-15-17(22-14-19-15)8-10-20(2)12-18(9-11-21-13-18)16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3
• InChIKey: LQZRPKGYGMHNKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56436795
• LogD (pH = 7.4): 0.84509337
• Log P: 2.7708366
• 摩尔折射率: 92.0817 cm^3
• 极化性: 35.513634 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.74
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6