3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

• ChemBase编号: 734901
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: c1(c(nns1)C)CN(C(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O3S2/c1-11-15(24-18-17-11)10-19(2)16(20)5-8-23-12-3-4-13-14(9-12)22-7-6-21-13/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: NTSDBFXYYRORHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9432425
• LogD (pH = 7.4): 1.9432434
• Log P: 1.9432434
• 摩尔折射率: 95.5093 cm^3
• 极化性: 36.440098 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6