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

• ChemBase编号: 328297
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)COCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)COCC1CCCO1
• InChI: InChI=1S/C18H21ClN2O3/c19-15-5-1-4-13-14-9-21(7-6-16(14)20-18(13)15)17(22)11-23-10-12-3-2-8-24-12/h1,4-5,12,20H,2-3,6-11H2
• InChIKey: MBQOAOVNSWBZRJ-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-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 6-chloro-2-[(tetrahydro-2-furanylmethoxy)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8199992
• LogD (pH = 7.4): 1.8199992
• Log P: 1.8199992
• 摩尔折射率: 92.7688 cm^3
• 极化性: 36.963406 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: 2.72
• LOG S: -4.07
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4