1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 313714
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CN1CCOCC1
• InChI: InChI=1S/C17H20ClN3O2/c18-14-3-1-2-12-13-10-21(5-4-15(13)19-17(12)14)16(22)11-20-6-8-23-9-7-20/h1-3,19H,4-11H2
• InChIKey: WRFRCICGONJFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(morpholin-4-yl)ethanone
• 别名: 6-chloro-2-(4-morpholinylacetyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76046115
• LogD (pH = 7.4): 1.2373148
• Log P: 1.2485298
• 摩尔折射率: 90.5642 cm^3
• 极化性: 35.950085 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.88
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2