4-(2-methyl-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 687838
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1c1ccncc1)C1N(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC1c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,24-10-12-25-13-11-24)14-23-9-3-4-16(23)18-21-17(22-26-18)15-5-7-20-8-6-15/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: VKQHILIUOHAWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-2-yl)morpholine
• 别名: 4-{1,1-dimethyl-2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0767108
• LogD (pH = 7.4): 0.7145954
• Log P: 1.8370719
• 摩尔折射率: 111.2349 cm^3
• 极化性: 39.206165 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5