2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 728506
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H26N4O3/c1-25-10-4-5-16(12-25)13-26(2)22(27)19-14-29-21(24-19)15-28-20-7-3-6-17-11-23-9-8-18(17)20/h3,6-9,11,14,16H,4-5,10,12-13,15H2,1-2H3
• InChIKey: MITBPGNFRVHXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5784181
• LogD (pH = 7.4): 0.14385487
• Log P: 1.5397162
• 摩尔折射率: 110.1336 cm^3
• 极化性: 43.395527 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 0.2
• LOG S: -3.56
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6