2-methyl-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}oxane-2-carboxamide

• ChemBase编号: 577398
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)C1(OCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)OCCc1nnc(s1)NC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C18H23N3O3S/c1-13-5-7-14(8-6-13)23-12-9-15-20-21-17(25-15)19-16(22)18(2)10-3-4-11-24-18/h5-8H,3-4,9-12H2,1-2H3,(H,19,21,22)
• InChIKey: HNZOKWNYQKAIHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.116402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3816106
• LogD (pH = 7.4): 3.3808293
• Log P: 3.3816214
• 摩尔折射率: 98.9229 cm^3
• 极化性: 36.986904 Å^3
• 极化表面积: 73.34 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: 3.24
• LOG S: -4.6
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6