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

• ChemBase编号: 629054
• 分子式: C28H26N4O
• 平均质量: 434.53224
• 单一同位素质量: 434.21066147
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1Cc2c(c3c([nH]2)cccc3)CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H26N4O/c1-19-9-10-20-15-21(28(33)32(27(20)14-19)17-22-6-4-5-12-29-22)16-31-13-11-24-23-7-2-3-8-25(23)30-26(24)18-31/h2-10,12,14-15,30H,11,13,16-18H2,1H3
• InChIKey: KPBCKVLNXKCHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-1-(pyridin-2-ylmethyl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-1-(pyridin-2-ylmethyl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}quinolin-2-one
• 别名: 7-methyl-1-(2-pyridinylmethyl)-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): 3.118321
• LogD (pH = 7.4): 4.1181016
• Log P: 4.169553
• 摩尔折射率: 132.1146 cm^3
• 极化性: 51.40047 Å^3
• 极化表面积: 52.23 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: 3.35
• LOG S: -5.99
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4