2-(2,3-dihydro-1H-indol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 462303
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(c2c(CC1)cccc2)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c1-25-18-7-6-17-10-15(14-26-20(17)11-18)12-22-21(24)13-23-9-8-16-4-2-3-5-19(16)23/h2-7,11,15H,8-10,12-14H2,1H3,(H,22,24)
• InChIKey: ZAIZANKLJGIJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.350713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6466835
• LogD (pH = 7.4): 2.6466835
• Log P: 2.6466835
• 摩尔折射率: 101.5349 cm^3
• 极化性: 38.658405 Å^3
• 极化表面积: 50.8 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: 2.74
• LOG S: -4.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5