N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 487321
• 分子式: C22H21ClN4O3
• 平均质量: 424.88014
• 单一同位素质量: 424.13021823
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H21ClN4O3/c1-13-4-6-16(8-14(13)2)29-12-17-10-20(26-30-17)22(28)27(3)11-21-24-18-7-5-15(23)9-19(18)25-21/h4-10H,11-12H2,1-3H3,(H,24,25)
• InChIKey: XYDWZAQSRQMXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1432905
• LogD (pH = 7.4): 4.2220693
• Log P: 4.2232223
• 摩尔折射率: 114.6904 cm^3
• 极化性: 44.260384 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 4.14
• LOG S: -6.36
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6