[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 380406
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cc(OC)c2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C17H21NO4S/c1-19-6-5-18(11-14-4-3-7-23-14)10-13-8-15(20-2)17-16(9-13)21-12-22-17/h3-4,7-9H,5-6,10-12H2,1-2H3
• InChIKey: FZLGLKTYZNJVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: 2-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(2-thienylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68174756
• LogD (pH = 7.4): 2.4152892
• Log P: 2.9705837
• 摩尔折射率: 89.3768 cm^3
• 极化性: 34.997303 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.2
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8