2-[(3-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 372195
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: n1c(oc2c1ccc(C(=O)NCC(O)(CC=C)CC=C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCC(CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)(CC=C)O
• InChI: InChI=1S/C23H23ClN2O3/c1-3-10-23(28,11-4-2)15-25-22(27)17-8-9-19-20(14-17)29-21(26-19)13-16-6-5-7-18(24)12-16/h3-9,12,14,28H,1-2,10-11,13,15H2,(H,25,27)
• InChIKey: UWDBVSHXVHQELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,3-benzoxazole-6-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-(3-chlorobenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.038107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.288884
• LogD (pH = 7.4): 4.2888865
• Log P: 4.288887
• 摩尔折射率: 114.3531 cm^3
• 极化性: 44.74229 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -6.53
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 9