2,3-dimethyl-7-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole

• ChemBase编号: 492790
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-17(2)22-21-18(5-3-6-20(16)21)13-24-7-4-10-26-19(15-24)14-23-8-11-25-12-9-23/h3,5-6,19,22H,4,7-15H2,1-2H3
• InChIKey: RLAJZZBXJJXXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0364597
• LogD (pH = 7.4): 0.727183
• Log P: 2.4277577
• 摩尔折射率: 106.5818 cm^3
• 极化性: 42.31746 Å^3
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.29
• 极化表面积: 40.73 Å^2
• 可自由旋转的化学键: 4