11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one

• ChemBase编号: 182531
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: N12C(=O)C3C(C1c1c(CC2C)c2c([nH]1)cccc2)CC=CC3
• Canonical SMILES: CC1Cc2c(C3N1C(=O)C1C3CC=CC1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N2O/c1-11-10-15-12-6-4-5-9-16(12)20-17(15)18-13-7-2-3-8-14(13)19(22)21(11)18/h2-6,9,11,13-14,18,20H,7-8,10H2,1H3
• InChIKey: MAFXGFNNEKUFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-9-one
• IUPAC传统名: 11-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-9-one

登记号

• PubChem SID: 164238441
• PubChem CID: 3744902

理论计算性质

• Acid pKa: 15.280131
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8749816
• LogD (pH = 7.4): 2.8749824
• Log P: 2.8749826
• 摩尔折射率: 87.6923 cm^3
• 极化性: 34.60096 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 0
• 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