N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 382205
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c2c(OCCO2)ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc2c1OCCO2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-14-7-8-15(25-14)13-21(10-9-20(2)3)19(22)16-5-4-6-17-18(16)24-12-11-23-17/h4-8H,9-13H2,1-3H3
• InChIKey: GUJIQPZIDGKQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23237155
• LogD (pH = 7.4): 1.9878366
• Log P: 3.0862305
• 摩尔折射率: 100.4651 cm^3
• 极化性: 38.220104 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6