2-(3-acetyl-1H-indol-1-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide

• ChemBase编号: 702284
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N(Cc1onc(c1)C)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-5-18(20(25)22(4)11-15-10-13(2)21-26-15)23-12-17(14(3)24)16-8-6-7-9-19(16)23/h6-10,12,18H,5,11H2,1-4H3
• InChIKey: URSSPYLVOFDHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.712282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2033963
• LogD (pH = 7.4): 2.2034006
• Log P: 2.2034006
• 摩尔折射率: 99.6857 cm^3
• 极化性: 38.862213 Å^3
• 极化表面积: 68.34 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: 2.35
• LOG S: -3.79
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6