2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one

• ChemBase编号: 724882
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CN1Cc3c(OC(C1)C)ccc(c3)C)C2
• Canonical SMILES: CC1CN(CC(=O)N2CCc3c(C2)[nH]c2c3cccc2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C24H27N3O2/c1-16-7-8-23-18(11-16)13-26(12-17(2)29-23)15-24(28)27-10-9-20-19-5-3-4-6-21(19)25-22(20)14-27/h3-8,11,17,25H,9-10,12-15H2,1-2H3
• InChIKey: CQIRBBQDWWLBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 2-[(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9964842
• LogD (pH = 7.4): 3.2959127
• Log P: 3.4169602
• 摩尔折射率: 115.1413 cm^3
• 极化性: 45.439026 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: 4.17
• LOG S: -4.65
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2