N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide

• ChemBase编号: 622386
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)COCC1OCCCC1)C
• Canonical SMILES: O=C(NCCc1c(C)[nH]c2c1cc(Cl)cc2)COCC1CCCCO1
• InChI: InChI=1S/C19H25ClN2O3/c1-13-16(17-10-14(20)5-6-18(17)22-13)7-8-21-19(23)12-24-11-15-4-2-3-9-25-15/h5-6,10,15,22H,2-4,7-9,11-12H2,1H3,(H,21,23)
• InChIKey: DEZPOFIXQYXPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(oxan-2-ylmethoxy)acetamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.768552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7979262
• LogD (pH = 7.4): 2.7979262
• Log P: 2.7979262
• 摩尔折射率: 99.0803 cm^3
• 极化性: 39.43368 Å^3
• 极化表面积: 63.35 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7