6-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl}-4H-chromen-4-one

• ChemBase编号: 484911
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1CCc2n(cnn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C17H18N4O2/c1-12-2-3-15-14(8-12)17(22)13(10-23-15)9-20-5-4-16-19-18-11-21(16)7-6-20/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: DRAAWXQAXWZXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl}-4H-chromen-4-one
• IUPAC传统名: 6-methyl-3-{5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl}chromen-4-one
• 别名: 6-methyl-3-(5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22834863
• LogD (pH = 7.4): 0.9320697
• Log P: 1.0143095
• 摩尔折射率: 88.9256 cm^3
• 极化性: 32.757267 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -1.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2