N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 748030
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1ccc(Cl)cc1)C(CC)C)O
• Canonical SMILES: CCC(N(C(=O)CCc1onc(c1)O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN2O3/c1-3-12(2)20(11-13-4-6-14(18)7-5-13)17(22)9-8-15-10-16(21)19-23-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,19,21)
• InChIKey: USANBFHWJGJUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-N-(4-chlorobenzyl)-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6146533
• LogD (pH = 7.4): 2.4041314
• Log P: 3.7399268
• 摩尔折射率: 90.4589 cm^3
• 极化性: 34.346043 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.35
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7