N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(1H-indazole-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 624396
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(C(=O)N2C(CC(=O)NCCC3=CCCCC3)COCC2)n[nH]c2c1cccc2
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1n[nH]c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-20(23-11-10-16-6-2-1-3-7-16)14-17-15-29-13-12-26(17)22(28)21-18-8-4-5-9-19(18)24-25-21/h4-6,8-9,17H,1-3,7,10-15H2,(H,23,27)(H,24,25)
• InChIKey: NEZMXYGRKIAEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(1H-indazole-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(1H-indazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[4-(1H-indazol-3-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.189141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0284564
• LogD (pH = 7.4): 2.0277774
• Log P: 2.0284653
• 摩尔折射率: 112.0935 cm^3
• 极化性: 43.468082 Å^3
• 极化表面积: 87.32 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: 1.14
• LOG S: -3.06
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6