2-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-7-ethyl-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 457103
• 分子式: C21H26ClN3O4
• 平均质量: 419.90184
• 单一同位素质量: 419.16118401
• SMILES: c1(C(=O)N2CC3(CN(CC3)CC)CC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)C(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C21H26ClN3O4/c1-3-24-8-6-21(13-24)7-9-25(14-21)20(26)18-11-16(29-23-18)12-28-19-5-4-15(27-2)10-17(19)22/h4-5,10-11H,3,6-9,12-14H2,1-2H3
• InChIKey: WFKGSRXNBDAVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-7-ethyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-7-ethyl-2,7-diazaspiro[4.4]nonane
• 别名: 2-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-7-ethyl-2,7-diazaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8319969
• LogD (pH = 7.4): 0.7133953
• Log P: 2.4148319
• 摩尔折射率: 111.1503 cm^3
• 极化性: 42.376453 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.68
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4