2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 440107
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2c(c(on2)C)COC)n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N
• InChI: InChI=1S/C19H21N5O3/c1-11-15(10-26-2)18(23-27-11)19-21-17(9-16(20)25)22-24(19)14-7-12-5-3-4-6-13(12)8-14/h3-6,14H,7-10H2,1-2H3,(H2,20,25)
• InChIKey: OKUYHRZIQLEUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-2-yl)-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.459618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1886747
• LogD (pH = 7.4): 2.1886756
• Log P: 2.1886756
• 摩尔折射率: 122.162 cm^3
• 极化性: 37.73772 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.65
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6