1-(9-methyl-9H-carbazole-3-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 702694
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CCC(=O)N(CC1)CCOc1ccccc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C27H27N3O3/c1-28-24-10-6-5-9-22(24)23-19-20(11-12-25(23)28)27(32)30-14-13-26(31)29(15-16-30)17-18-33-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3
• InChIKey: AQKQUPNRJYUDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9-methyl-9H-carbazole-3-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(9-methylcarbazole-3-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(9-methyl-9H-carbazol-3-yl)carbonyl]-4-(2-phenoxyethyl)-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): 3.4404843
• LogD (pH = 7.4): 3.4404845
• Log P: 3.4404845
• 摩尔折射率: 128.2235 cm^3
• 极化性: 51.30436 Å^3
• 极化表面积: 54.78 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: 4.85
• LOG S: -4.73
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5