N-(2-oxoazepan-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 387877
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [nH]1c2c(c3c1cc(C(=O)NC1C(=O)NCCCC1)cc3)CCCC2
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18(22-16-7-3-4-10-20-19(16)24)12-8-9-14-13-5-1-2-6-15(13)21-17(14)11-12/h8-9,11,16,21H,1-7,10H2,(H,20,24)(H,22,23)
• InChIKey: FFAPSZCFPZBGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxoazepan-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-(2-oxoazepan-3-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-(2-oxoazepan-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981486
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3197112
• LogD (pH = 7.4): 2.3197112
• Log P: 2.3197112
• 摩尔折射率: 93.3241 cm^3
• 极化性: 36.372097 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.85
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 2