2-butyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 467144
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(CN(C(=O)c2cc3nc(oc3cc2)CCCC)C)c(onc1C)C
• Canonical SMILES: CCCCc1nc2c(o1)ccc(c2)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-5-6-7-18-20-16-10-14(8-9-17(16)24-18)19(23)22(4)11-15-12(2)21-25-13(15)3/h8-10H,5-7,11H2,1-4H3
• InChIKey: SCTBIQKZOPGWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-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): 2.7505019
• LogD (pH = 7.4): 2.7505453
• Log P: 2.7505457
• 摩尔折射率: 95.6603 cm^3
• 极化性: 36.731598 Å^3
• 极化表面积: 72.37 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: 2.19
• LOG S: -3.56
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6