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

• ChemBase编号: 524735
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CCC(=O)N(CC1)CC)cc2)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C22H27N3O/c1-3-24-14-13-23(12-11-22(24)26)16-17-9-10-21-19(15-17)18-7-5-6-8-20(18)25(21)4-2/h5-10,15H,3-4,11-14,16H2,1-2H3
• InChIKey: PSEGYIKPHISNJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.08923057
• LogD (pH = 7.4): 1.7767065
• Log P: 3.153455
• 摩尔折射率: 106.8394 cm^3
• 极化性: 43.49058 Å^3
• 极化表面积: 28.48 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: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -2.88
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2