3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 362528
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1c(cc(o1)CN(C(=O)CCn1ncc(c1)Cl)C)c1ccccc1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H17ClN4O2/c1-21(17(23)7-8-22-11-14(18)10-19-22)12-15-9-16(20-24-15)13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: YTDKXXXTOXFOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4026363
• LogD (pH = 7.4): 2.4026513
• Log P: 2.4026515
• 摩尔折射率: 102.8621 cm^3
• 极化性: 35.980217 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.17
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6