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

• ChemBase编号: 405402
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)CC1CCOCC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1cccc(c1)C)CC1CCOCC1
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-2-4-15(11-13)24-10-7-17-20-21-18(25-17)19-16(22)12-14-5-8-23-9-6-14/h2-4,11,14H,5-10,12H2,1H3,(H,19,21,22)
• InChIKey: DFVZQYGDIPJAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(oxan-4-yl)acetamide
• IUPAC传统名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(oxan-4-yl)acetamide
• 别名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.431148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6702564
• LogD (pH = 7.4): 2.669878
• Log P: 2.6702619
• 摩尔折射率: 99.1947 cm^3
• 极化性: 36.987476 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7