{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 819020
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(c(onc1C)C)CN(Cc1n(c2ncc(cc2)Cl)ccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C17H19ClN4O/c1-12-16(13(2)23-20-12)11-21(3)10-15-5-4-8-22(15)17-7-6-14(18)9-19-17/h4-9H,10-11H2,1-3H3
• InChIKey: ZBOMOIJKELUIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: {[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2976797
• LogD (pH = 7.4): 2.8936973
• Log P: 3.196942
• 摩尔折射率: 102.9878 cm^3
• 极化性: 34.762383 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.86
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5