1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 753391
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C(=O)CCN1OCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C19H25N3O2/c1-14-4-5-17-15(12-14)16-13-21(9-6-18(16)20-17)19(23)7-10-22-8-2-3-11-24-22/h4-5,12,20H,2-3,6-11,13H2,1H3
• InChIKey: HRBJFIRJFLXOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 8-methyl-2-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.775941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6316639
• LogD (pH = 7.4): 1.6322744
• Log P: 1.6322821
• 摩尔折射率: 94.9187 cm^3
• 极化性: 37.682117 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.79
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3