N-ethyl-N-(4-hydroxybutyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)morpholine-2-carboxamide

• ChemBase编号: 401621
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CCCCO)OCC2)c(nns1)C
• Canonical SMILES: OCCCCN(C(=O)C1OCCN(C1)C(=O)c1snnc1C)CC
• InChI: InChI=1S/C15H24N4O4S/c1-3-18(6-4-5-8-20)14(21)12-10-19(7-9-23-12)15(22)13-11(2)16-17-24-13/h12,20H,3-10H2,1-2H3
• InChIKey: HPQNDXZNOKNKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)morpholine-2-carboxamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)morpholine-2-carboxamide
• 别名: N-ethyl-N-(4-hydroxybutyl)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.963079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5203377
• LogD (pH = 7.4): -0.5203375
• Log P: -0.5203375
• 摩尔折射率: 90.6743 cm^3
• 极化性: 34.094948 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.91
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7