3-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 493555
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(cc(o1)CN(CC1(CCNC1)O)C)c1cnccc1
• Canonical SMILES: CN(CC1(O)CNCC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-19(11-15(20)4-6-17-10-15)9-13-7-14(18-21-13)12-3-2-5-16-8-12/h2-3,5,7-8,17,20H,4,6,9-11H2,1H3
• InChIKey: CHWRPHJNAAGRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyrrolidin-3-ol
• 别名: 3-({methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8062367
• LogD (pH = 7.4): -3.2210457
• Log P: -0.16794248
• 摩尔折射率: 80.0004 cm^3
• 极化性: 32.199955 Å^3
• 极化表面积: 74.42 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: 2
• Log P: -0.97
• LOG S: 0.53
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 5