1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 327764
• 分子式: C21H26ClN3O4
• 平均质量: 419.90184
• 单一同位素质量: 419.16118401
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H26ClN3O4/c1-27-16-4-5-20(18(22)12-16)28-14-17-13-19(23-29-17)21(26)25-10-6-15(7-11-25)24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3
• InChIKey: IACIDIIYGIOIQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0159565
• LogD (pH = 7.4): 0.20798744
• Log P: 2.387414
• 摩尔折射率: 111.2132 cm^3
• 极化性: 42.376457 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: 2.04
• LOG S: -3.56
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5