2-[5-(azepan-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 863627
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)CN1CCCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CN1CCCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25N5O3/c20-17(25)12-18-21-19(13-23-7-3-1-2-4-8-23)24(22-18)14-5-6-15-16(11-14)27-10-9-26-15/h5-6,11H,1-4,7-10,12-13H2,(H2,20,25)
• InChIKey: PEZBQVGJQIUZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.386121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17563507
• LogD (pH = 7.4): 1.371442
• Log P: 1.6255025
• 摩尔折射率: 101.9546 cm^3
• 极化性: 39.41706 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5