3-(2-{1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 824112
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C2(c3c([nH]cn3)CC1)CCCCC2
• Canonical SMILES: O=c1oc2c(n1CCN1CCc3c(C41CCCCC4)nc[nH]3)cccc2
• InChI: InChI=1S/C20H24N4O2/c25-19-24(16-6-2-3-7-17(16)26-19)13-12-23-11-8-15-18(22-14-21-15)20(23)9-4-1-5-10-20/h2-3,6-7,14H,1,4-5,8-13H2,(H,21,22)
• InChIKey: RDEPCPVGZOVJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{6',7'-dihydro-1'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethyl)-1,3-benzoxazol-2-one
• 别名: 3-[2-(6',7'-dihydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridin]-5'(1'H)-yl)ethyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.956555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75735575
• LogD (pH = 7.4): 2.2218823
• Log P: 2.660418
• 摩尔折射率: 98.7959 cm^3
• 极化性: 38.119366 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.1
• LOG S: -3.41
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 3