2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 781909
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(sc(nn1)COC)NC(=O)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-11(12-4-5-13-14(8-12)25-7-6-24-13)21(2)9-15(22)18-17-20-19-16(26-17)10-23-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,20,22)
• InChIKey: MKEWBIJCXVPZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.189145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.098772645
• LogD (pH = 7.4): 1.0778102
• Log P: 1.1648747
• 摩尔折射率: 100.0374 cm^3
• 极化性: 37.54807 Å^3
• 极化表面积: 85.81 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7