1-({1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 417117
• 分子式: C22H26ClN3O5
• 平均质量: 447.91194
• 单一同位素质量: 447.15609863
• SMILES: c1(C(=O)N2CC(CN3C(=O)CCC3)CCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C22H26ClN3O5/c1-29-16-6-7-20(18(23)10-16)30-14-17-11-19(24-31-17)22(28)26-9-2-4-15(13-26)12-25-8-3-5-21(25)27/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
• InChIKey: CVFKBESIJARMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9376712
• LogD (pH = 7.4): 1.9376713
• Log P: 1.9376713
• 摩尔折射率: 115.5579 cm^3
• 极化性: 43.955738 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.72
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6