[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 771676
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CC(N(Cc1nn(c2c1c(Cl)ccc2)C)C)c1ccon1
• InChI: InChI=1S/C15H17ClN4O/c1-10(12-7-8-21-18-12)19(2)9-13-15-11(16)5-4-6-14(15)20(3)17-13/h4-8,10H,9H2,1-3H3
• InChIKey: XDYXATSBQPGUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.209377
• LogD (pH = 7.4): 2.7712324
• Log P: 2.7861516
• 摩尔折射率: 94.1407 cm^3
• 极化性: 32.740402 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.43
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4