N-ethyl-N-(oxan-4-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 313696
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)CC1CCOCC1
• InChI: InChI=1S/C21H30N2O2/c1-5-23(13-17-8-10-25-11-9-17)19(24)12-18-16(4)22-21-15(3)7-6-14(2)20(18)21/h6-7,17,22H,5,8-13H2,1-4H3
• InChIKey: MYNQPSJKWXWROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3551643
• LogD (pH = 7.4): 3.3551645
• Log P: 3.3551645
• 摩尔折射率: 103.3419 cm^3
• 极化性: 40.42661 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.46
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5