4-{1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 649081
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C2N(CC(N3CCOCC3)(C)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1CC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13-16(14(2)22-18-13)15-6-5-7-19(15)12-17(3,4)20-8-10-21-11-9-20/h15H,5-12H2,1-4H3
• InChIKey: WCYCEONRJXXYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8146126
• LogD (pH = 7.4): -0.4680445
• Log P: 1.5729798
• 摩尔折射率: 89.1457 cm^3
• 极化性: 34.219032 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.72
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4