2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 347546
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: n1c(oc2c1cc(C(=O)N(CCc1cn(nc1)C)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H21ClN4O2/c1-26(10-9-16-13-24-27(2)14-16)22(28)17-5-8-20-19(12-17)25-21(29-20)11-15-3-6-18(23)7-4-15/h3-8,12-14H,9-11H2,1-2H3
• InChIKey: JBVBHFNXXPFSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6201987
• LogD (pH = 7.4): 3.6203
• Log P: 3.6203015
• 摩尔折射率: 123.8333 cm^3
• 极化性: 43.561153 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: 2.71
• LOG S: -5.99
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6