N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 423578
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c2c(no1)cccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1onc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H21N5O2/c1-27(14-11-17-8-4-5-12-23-17)21-16(7-6-13-24-21)15-25-22(28)20-18-9-2-3-10-19(18)26-29-20/h2-10,12-13H,11,14-15H2,1H3,(H,25,28)
• InChIKey: XXZYPNAMVRDYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,1-benzoxazole-3-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.293964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7771772
• LogD (pH = 7.4): 2.7116113
• Log P: 2.7420232
• 摩尔折射率: 111.2615 cm^3
• 极化性: 42.493546 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.47
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7