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

• ChemBase编号: 687818
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(cn(c2c1ccc(c2)OC)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)cc2CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C19H29N3O2/c1-20(2)10-15-11-22(7-8-24-14-15)13-16-12-21(3)19-9-17(23-4)5-6-18(16)19/h5-6,9,12,15H,7-8,10-11,13-14H2,1-4H3
• InChIKey: KDDARAKDBDTHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.18511
• LogD (pH = 7.4): -0.5878294
• Log P: 1.9333392
• 摩尔折射率: 98.6981 cm^3
• 极化性: 39.4241 Å^3
• 极化表面积: 29.87 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: 0
• Log P: 2.53
• LOG S: -2.77
• 极化表面积: 29.87 Å^2
• 可自由旋转的化学键: 5