2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 419066
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: c1(c(nns1)C)CN(C(=O)Cc1c(cc2c(c1)OCCO2)Cl)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C15H16ClN3O3S/c1-9-14(23-18-17-9)8-19(2)15(20)6-10-5-12-13(7-11(10)16)22-4-3-21-12/h5,7H,3-4,6,8H2,1-2H3
• InChIKey: AFSYCTDHJODVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9456003
• LogD (pH = 7.4): 1.9456011
• Log P: 1.9456011
• 摩尔折射率: 88.0296 cm^3
• 极化性: 33.490765 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4