7-fluoro-1-(2-methoxyethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 467269
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCOC)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: COCCn1c(=O)c(CN2CCc3c(C2)[nH]c2c3cccc2)cc2c1cc(F)cc2
• InChI: InChI=1S/C24H24FN3O2/c1-30-11-10-28-23-13-18(25)7-6-16(23)12-17(24(28)29)14-27-9-8-20-19-4-2-3-5-21(19)26-22(20)15-27/h2-7,12-13,26H,8-11,14-15H2,1H3
• InChIKey: RBJQHXNSROTZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-(2-methoxyethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-1-(2-methoxyethyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}quinolin-2-one
• 别名: 7-fluoro-1-(2-methoxyethyl)-3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.44792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2301357
• LogD (pH = 7.4): 3.1239164
• Log P: 3.1635854
• 摩尔折射率: 116.3998 cm^3
• 极化性: 44.894455 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.66
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 4