N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 606077
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1ccc(cc1)C)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O3S/c1-14-4-6-15(7-5-14)24-13-9-17-20-21-18(26-17)19-16(23)8-11-22-10-2-3-12-25-22/h4-7H,2-3,8-13H2,1H3,(H,19,21,23)
• InChIKey: SJLQFWVULLHKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.420907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.207941
• LogD (pH = 7.4): 2.2076342
• Log P: 2.2080283
• 摩尔折射率: 102.4905 cm^3
• 极化性: 38.516315 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8