N-[1-(methoxymethyl)cyclopentyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 816737
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H28N2O2/c1-13-7-8-14(2)19-18(13)16(15(3)21-19)11-17(23)22-20(12-24-4)9-5-6-10-20/h7-8,21H,5-6,9-12H2,1-4H3,(H,22,23)
• InChIKey: MSKXZEGTRJYITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.506479
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5843887
• LogD (pH = 7.4): 3.5843887
• Log P: 3.5843887
• 摩尔折射率: 97.7494 cm^3
• 极化性: 38.581276 Å^3
• 极化表面积: 54.12 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: 2
• Log P: 2.99
• LOG S: -4.15
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5