2-[N-cycloheptyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid

• ChemBase编号: 523700
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC(=O)O)C1CCCCCC1
• Canonical SMILES: OC(=O)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C1CCCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-13-10-14(2)19-17(11-13)15(3)20(22-19)21(26)23(12-18(24)25)16-8-6-4-5-7-9-16/h10-11,16,22H,4-9,12H2,1-3H3,(H,24,25)
• InChIKey: PEKAFDIICQUMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-cycloheptyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• IUPAC传统名: [N-cycloheptyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• 别名: N-cycloheptyl-N-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 4.216564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2490647
• LogD (pH = 7.4): 1.529969
• Log P: 4.5520883
• 摩尔折射率: 102.7172 cm^3
• 极化性: 40.015385 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.9
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4