4-methyl-3-{2-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 782214
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)[nH]nc1CCn1c(c2cc3c(cc2C)OCCO3)ncc1)C
• Canonical SMILES: Cc1cc2OCCOc2cc1c1nccn1CCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H19N5O3/c1-11-9-13-14(25-8-7-24-13)10-12(11)16-18-4-6-22(16)5-3-15-19-20-17(23)21(15)2/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,20,23)
• InChIKey: XDHRNJQRTLTZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.281762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.129575
• LogD (pH = 7.4): 1.7093953
• Log P: 1.7319354
• 摩尔折射率: 101.2123 cm^3
• 极化性: 34.97955 Å^3
• 极化表面积: 80.98 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: 1
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4