1-{4-[(1-ethyl-1H-indol-6-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 594694
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(C(=O)COC)CCC1)CC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C19H27N3O2/c1-3-21-10-7-17-6-5-16(13-18(17)21)14-20-8-4-9-22(12-11-20)19(23)15-24-2/h5-7,10,13H,3-4,8-9,11-12,14-15H2,1-2H3
• InChIKey: IWZKHJNESOGCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-ethyl-1H-indol-6-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(1-ethylindol-6-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-ethyl-6-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8363347
• LogD (pH = 7.4): 0.91706294
• Log P: 1.5537407
• 摩尔折射率: 96.9726 cm^3
• 极化性: 38.41519 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.19
• LOG S: -3.47
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5