4-cyclobutaneamido-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase编号: 337039
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1ccc(cc1)NC(=O)C1CCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-13(17-23-20-12-24(17)10-11-27-2)21-18(25)15-6-8-16(9-7-15)22-19(26)14-4-3-5-14/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: CNKLGRBTQSVRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.442797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97371244
• LogD (pH = 7.4): 0.97381836
• Log P: 0.9738201
• 摩尔折射率: 104.441 cm^3
• 极化性: 38.225517 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.03
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8