(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 484361
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(c(ccs1)C)CN(Cc1cc2c(OCCO2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23NO3S/c1-14-5-10-23-18(14)13-19(6-7-20-2)12-15-3-4-16-17(11-15)22-9-8-21-16/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: NPZQXJMULCUCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(2-methoxyethyl)[(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): 0.8039001
• LogD (pH = 7.4): 2.575017
• Log P: 3.5315754
• 摩尔折射率: 93.1453 cm^3
• 极化性: 36.06109 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.88
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7