N-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 389668
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)N1CCCOCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(s1)NC(=O)N1CCOCCC1
• InChI: InChI=1S/C17H22N4O4S/c1-23-13-5-4-12(10-14(13)24-2)11-15-19-20-16(26-15)18-17(22)21-6-3-8-25-9-7-21/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,20,22)
• InChIKey: MKYIYBNXDVEWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,4-oxazepane-4-carboxamide
• 别名: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.280724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2675728
• LogD (pH = 7.4): 1.2670375
• Log P: 1.2675802
• 摩尔折射率: 100.2245 cm^3
• 极化性: 37.09981 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5