1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 861019
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CCC(=O)N(CC1)CCOC)cc2)CC
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C23H29N3O2/c1-3-26-21-7-5-4-6-19(21)20-16-18(8-9-22(20)26)17-24-11-10-23(27)25(13-12-24)14-15-28-2/h4-9,16H,3,10-15,17H2,1-2H3
• InChIKey: LCHRUVMWHSDCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(9-ethylcarbazol-3-yl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(9-ethyl-9H-carbazol-3-yl)methyl]-4-(2-methoxyethyl)-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): -0.18646456
• LogD (pH = 7.4): 1.549955
• Log P: 2.7496717
• 摩尔折射率: 113.1343 cm^3
• 极化性: 45.976692 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.6
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4