(2-methoxyethyl)({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 472967
• 分子式: C21H29NO3S
• 平均质量: 375.52486
• 单一同位素质量: 375.18681479
• SMILES: c1(c(ccs1)C)CN(CC1(c2cc(OC)ccc2)COCC1)CCOC
• Canonical SMILES: COCCN(CC1(CCOC1)c1cccc(c1)OC)Cc1sccc1C
• InChI: InChI=1S/C21H29NO3S/c1-17-7-12-26-20(17)14-22(9-11-23-2)15-21(8-10-25-16-21)18-5-4-6-19(13-18)24-3/h4-7,12-13H,8-11,14-16H2,1-3H3
• InChIKey: WCGACBAINZQRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl){[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44354013
• LogD (pH = 7.4): 1.8475553
• Log P: 3.781229
• 摩尔折射率: 107.0701 cm^3
• 极化性: 41.5206 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.9
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 9