3-{[1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 865278
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12nc(sc1CCCC2n1nnc(c1)Cn1c(=O)oc2c1cccc2)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)n1nnc(c1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H17N5O2S/c1-11-19-17-14(6-4-8-16(17)26-11)23-10-12(20-21-23)9-22-13-5-2-3-7-15(13)25-18(22)24/h2-3,5,7,10,14H,4,6,8-9H2,1H3
• InChIKey: VHABTWOQGJLTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-{[1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9074152
• LogD (pH = 7.4): 2.9098153
• Log P: 2.909846
• 摩尔折射率: 106.6654 cm^3
• 极化性: 36.339775 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 3