2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 353232
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nocc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1nocc1
• InChI: InChI=1S/C20H25N3O4/c1-13-16(10-19(25)21-11-14-7-9-27-22-14)20-17(5-2-6-18(20)24)23(13)12-15-4-3-8-26-15/h7,9,15H,2-6,8,10-12H2,1H3,(H,21,25)
• InChIKey: QQWMBJGOBGBQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: N-(3-isoxazolylmethyl)-2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.616556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1919008
• LogD (pH = 7.4): 1.1919007
• Log P: 1.191901
• 摩尔折射率: 100.977 cm^3
• 极化性: 37.940704 Å^3
• 极化表面积: 86.36 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: 0.63
• LOG S: -4.33
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6