2-(3-acetyl-1H-indol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide

• ChemBase编号: 406645
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-15(25)19-12-24(20-8-4-3-7-18(19)20)13-22(26)23-11-16-10-17-6-2-5-9-21(17)27-14-16/h2-9,12,16H,10-11,13-14H2,1H3,(H,23,26)
• InChIKey: HJANQVFMIMOFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.173124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5365078
• LogD (pH = 7.4): 2.5365078
• Log P: 2.5365078
• 摩尔折射率: 103.7195 cm^3
• 极化性: 41.07996 Å^3
• 极化表面积: 60.33 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5