1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 406643
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CCC(=O)N(Cc3ccncc3)CC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C26H28N4O/c1-2-30-24-6-4-3-5-22(24)23-17-21(7-8-25(23)30)18-28-14-11-26(31)29(16-15-28)19-20-9-12-27-13-10-20/h3-10,12-13,17H,2,11,14-16,18-19H2,1H3
• InChIKey: HWYPMXMGBVYVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(9-ethylcarbazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27972648
• LogD (pH = 7.4): 2.095516
• Log P: 3.3034477
• 摩尔折射率: 124.5465 cm^3
• 极化性: 50.334793 Å^3
• 极化表面积: 41.37 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: 4.33
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4