6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 544000
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1c(n[nH]c1Cc1cc2NC(=O)COc2cc1)C1CC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14N4O2/c19-13-7-20-11-4-1-8(5-10(11)15-13)6-12-16-14(18-17-12)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,15,19)(H,16,17,18)
• InChIKey: RZAPFIGHOSMKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 9.783639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7285118
• LogD (pH = 7.4): 1.7271402
• Log P: 1.7288858
• 摩尔折射率: 74.8728 cm^3
• 极化性: 27.188986 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.09
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3