(2R,6S)-4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 853449
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H21ClN2O5/c1-11-8-21(9-12(2)25-11)18(22)16-7-14(26-20-16)10-24-17-5-4-13(23-3)6-15(17)19/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
• InChIKey: NIPYZCAQORJQPL-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.56946
• LogD (pH = 7.4): 2.56946
• Log P: 2.56946
• 摩尔折射率: 96.1332 cm^3
• 极化性: 36.807034 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.98
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4