2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 431559
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cn(nc1)C)CC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C22H21ClN4O2/c1-3-27(14-16-12-24-26(2)13-16)22(28)17-7-8-19-20(11-17)29-21(25-19)10-15-5-4-6-18(23)9-15/h4-9,11-13H,3,10,14H2,1-2H3
• InChIKey: MWHKRYMXJHLZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6883655
• LogD (pH = 7.4): 3.6884472
• Log P: 3.6884482
• 摩尔折射率: 123.8269 cm^3
• 极化性: 43.55997 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.72
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5