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

• ChemBase编号: 486131
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCN1CCCCO1
• InChI: InChI=1S/C17H22N4O2S/c1-13-6-2-3-7-14(13)12-16-19-20-17(24-16)18-15(22)8-10-21-9-4-5-11-23-21/h2-3,6-7H,4-5,8-12H2,1H3,(H,18,20,22)
• InChIKey: SRFCYLWFQFXIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.418743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2883654
• LogD (pH = 7.4): 2.288056
• Log P: 2.288452
• 摩尔折射率: 96.5509 cm^3
• 极化性: 35.974697 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6