methyl 2-(3-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-1H-indol-1-yl)acetate

• ChemBase编号: 353814
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1(cc(c2c1cccc2)CNC1Cc2c(OC1)c(OC)ccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3
• InChIKey: AXGDFXIKTARJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-1H-indol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}indol-1-yl)acetate
• 别名: methyl (3-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl}-1H-indol-1-yl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09309925
• LogD (pH = 7.4): 1.0772495
• Log P: 3.063944
• 摩尔折射率: 106.1381 cm^3
• 极化性: 42.69412 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.62
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5