(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea

• ChemBase编号: 184200
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c12[nH]c3c(c1CCCC2NC(=O)N)cc(cc3)C
• Canonical SMILES: NC(=O)NC1CCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C14H17N3O/c1-8-5-6-11-10(7-8)9-3-2-4-12(13(9)16-11)17-14(15)18/h5-7,12,16H,2-4H2,1H3,(H3,15,17,18)
• InChIKey: BVIXGGBKDPPGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea
• IUPAC传统名: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylurea

登记号

• PubChem SID: 164240110
• PubChem CID: 2882463

理论计算性质

• Acid pKa: 15.390364
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 2.1052928
• LogD (pH = 7.4): 2.1052928
• Log P: 2.1052928
• 摩尔折射率: 70.8389 cm^3
• 极化性: 28.043488 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds