({4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 686330
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(CN(C)C)COCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14-17-9-16(23-4)5-6-18(17)20-19(14)12-22-7-8-24-13-15(11-22)10-21(2)3/h5-6,9,15,20H,7-8,10-13H2,1-4H3
• InChIKey: SUQVCPJFDFDVEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine
• 别名: ({4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 17.042706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5463736
• LogD (pH = 7.4): -0.1839963
• Log P: 2.1430857
• 摩尔折射率: 98.7201 cm^3
• 极化性: 39.427963 Å^3
• 极化表面积: 40.73 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.82
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 5