N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 773711
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)CC1=CCNCC1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1cccc(c1)C)CC1=CCNCC1
• InChI: InChI=1S/C18H22N4O2S/c1-13-3-2-4-15(11-13)24-10-7-17-21-22-18(25-17)20-16(23)12-14-5-8-19-9-6-14/h2-5,11,19H,6-10,12H2,1H3,(H,20,22,23)
• InChIKey: IRJRVPHSGOMMOG-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-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.456779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.081983
• LogD (pH = 7.4): -0.05840582
• Log P: 1.8215077
• 摩尔折射率: 101.5716 cm^3
• 极化性: 37.55267 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7