3-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 782692
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H24N4O3/c1-21-11-8-20-18(21)17(24)14-6-9-22(10-7-14)12-13-23-15-4-2-3-5-16(15)26-19(23)25/h2-5,8,11,14,17,24H,6-7,9-10,12-13H2,1H3
• InChIKey: CACQKPUJZOINHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• 别名: 3-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5375547
• LogD (pH = 7.4): 0.47234643
• Log P: 1.1077994
• 摩尔折射率: 97.4779 cm^3
• 极化性: 37.637833 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.97
• 极化表面积: 76.43 Å^2
• 可自由旋转的化学键: 5