(2-methoxyethyl)(oxolan-3-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 406589
• 分子式: C13H21NO2S
• 平均质量: 255.37634
• 单一同位素质量: 255.12929992
• SMILES: s1c(ccc1)CN(CC1COCC1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)CC1COCC1
• InChI: InChI=1S/C13H21NO2S/c1-15-7-5-14(9-12-4-6-16-11-12)10-13-3-2-8-17-13/h2-3,8,12H,4-7,9-11H2,1H3
• InChIKey: FRQXQSGEGYSAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(oxolan-3-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)(oxolan-3-ylmethyl)(thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)(tetrahydrofuran-3-ylmethyl)(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4918076
• LogD (pH = 7.4): -0.005542335
• Log P: 1.7993233
• 摩尔折射率: 71.1278 cm^3
• 极化性: 27.736225 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.38
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7