1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 865592
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)COCC1OCCCC1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C19H23ClN2O3/c20-13-4-5-17-15(9-13)16-10-22(7-6-18(16)21-17)19(23)12-24-11-14-3-1-2-8-25-14/h4-5,9,14,21H,1-3,6-8,10-12H2
• InChIKey: USLDVJBAMYKJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 8-chloro-2-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2645679
• LogD (pH = 7.4): 2.2645679
• Log P: 2.2645679
• 摩尔折射率: 97.3698 cm^3
• 极化性: 38.783535 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4