(2-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 750104
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c12c(OCO2)cc(cc1OC)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: COc1cc(CN(Cc2ccsc2)CCN(C)C)cc2c1OCO2
• InChI: InChI=1S/C18H24N2O3S/c1-19(2)5-6-20(10-14-4-7-24-12-14)11-15-8-16(21-3)18-17(9-15)22-13-23-18/h4,7-9,12H,5-6,10-11,13H2,1-3H3
• InChIKey: VVFHKSYFFBCVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39083466
• LogD (pH = 7.4): 1.1670873
• Log P: 2.9037645
• 摩尔折射率: 96.5683 cm^3
• 极化性: 37.652752 Å^3
• 极化表面积: 34.17 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: 3.35
• LOG S: -3.59
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8