2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 789934
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(C(=O)N2CCC(c3ncc[nH]3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H22N4O2/c1-21-12-16(24-15-5-3-2-4-14(15)21)18(23)22-10-6-13(7-11-22)17-19-8-9-20-17/h2-5,8-9,13,16H,6-7,10-12H2,1H3,(H,19,20)
• InChIKey: JLOVADKGBPOPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• 别名: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 12.885566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5884691
• LogD (pH = 7.4): 1.3114923
• Log P: 1.3567395
• 摩尔折射率: 91.618 cm^3
• 极化性: 34.88467 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.14
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2