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

• ChemBase编号: 442808
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: s1c(nnc1C)SCCC(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCSc1nnc(s1)C)C1CC1
• InChI: InChI=1S/C17H21N3O2S2/c1-12-18-19-17(24-12)23-10-9-16(21)20(14-7-8-14)11-13-5-3-4-6-15(13)22-2/h3-6,14H,7-11H2,1-2H3
• InChIKey: XDNWCUAOKACODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4678152
• LogD (pH = 7.4): 2.4678178
• Log P: 2.4678178
• 摩尔折射率: 98.7979 cm^3
• 极化性: 37.586052 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.47
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8