N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 509562
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H21N3O3S2/c1-12-17-18-16(24-12)23-11-15(20)19(7-8-21-2)10-13-5-4-6-14(9-13)22-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: MGSMDDCRJSCZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.68779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5107068
• LogD (pH = 7.4): 1.510709
• Log P: 1.510709
• 摩尔折射率: 98.0292 cm^3
• 极化性: 37.193153 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9