N-(2-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 858660
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(cc(o1)CN(Cc1nc2c(cc(NC(=O)C)cc2)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C22H21N5O2/c1-15(28)24-18-5-6-21-17(11-18)3-4-19(25-21)13-27(2)14-20-12-22(26-29-20)16-7-9-23-10-8-16/h3-12H,13-14H2,1-2H3,(H,24,28)
• InChIKey: ZUKVNDAQXOKBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-6-yl)acetamide
• 别名: N-[2-({methyl[(3-pyridin-4-ylisoxazol-5-yl)methyl]amino}methyl)quinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.3127365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8968129
• LogD (pH = 7.4): 2.1194363
• Log P: 2.2159023
• 摩尔折射率: 111.4022 cm^3
• 极化性: 44.52814 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.0
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6