N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 682003
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CC1CN(C(C)C)CCO1)C
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)NCCc1c(C)[nH]c2c1cc(cc2)C#N)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25-8-9-27-17(13-25)11-21(26)23-7-6-18-15(3)24-20-5-4-16(12-22)10-19(18)20/h4-5,10,14,17,24H,6-9,11,13H2,1-3H3,(H,23,26)
• InChIKey: JLJNYECCHITFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.995702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.030903064
• LogD (pH = 7.4): 1.7003837
• Log P: 2.1041024
• 摩尔折射率: 106.7285 cm^3
• 极化性: 42.083874 Å^3
• 极化表面积: 81.15 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: 2
• Log P: 2.25
• LOG S: -4.07
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6