4-{2,2-dimethyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propyl}morpholine

• ChemBase编号: 763926
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(onc(c1)C)C1N(CC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C17H29N3O2/c1-14-11-16(22-18-14)15-5-4-6-20(15)13-17(2,3)12-19-7-9-21-10-8-19/h11,15H,4-10,12-13H2,1-3H3
• InChIKey: LFOFQKOJDHEYPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0470943
• LogD (pH = 7.4): -0.03938819
• Log P: 1.6279027
• 摩尔折射率: 88.4412 cm^3
• 极化性: 34.296806 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.47
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5