2-[3-(1H-imidazol-1-yl)propyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 694204
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1noc(c1)C)c2)CCCn1cncc1
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCCn1cncc1
• InChI: InChI=1S/C20H21N5O3/c1-14-9-17(23-28-14)11-22-19(26)15-3-4-18-16(10-15)12-25(20(18)27)7-2-6-24-8-5-21-13-24/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,22,26)
• InChIKey: FFBIRSFBBAJUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3H-isoindole-5-carboxamide
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-N-[(5-methylisoxazol-3-yl)methyl]-1-oxoisoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.97241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09911718
• LogD (pH = 7.4): 0.36505497
• Log P: 0.4337203
• 摩尔折射率: 104.9475 cm^3
• 极化性: 38.268867 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.07
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7