5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 369178
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)CCc1ccccn1
• InChI: InChI=1S/C22H20N4O3/c1-26(12-9-17-6-2-3-10-24-17)22(27)20-13-18(29-25-20)15-28-21-7-4-5-16-14-23-11-8-19(16)21/h2-8,10-11,13-14H,9,12,15H2,1H3
• InChIKey: LMDYMOZBYOBYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0196114
• LogD (pH = 7.4): 2.1043816
• Log P: 2.1055267
• 摩尔折射率: 107.8793 cm^3
• 极化性: 42.088596 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.03
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7