1-(3-{[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 396110
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1(cc(c2c1cccc2)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1)C(=O)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(c2c1cccc2)C(=O)C)c1nc(C)cnc1C
• InChI: InChI=1S/C27H28N4O3/c1-17-13-28-18(2)26(29-17)20-11-21-14-30(9-10-34-27(21)25(12-20)33-4)15-22-16-31(19(3)32)24-8-6-5-7-23(22)24/h5-8,11-13,16H,9-10,14-15H2,1-4H3
• InChIKey: UGQWRMWSYRPYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}indol-1-yl)ethanone
• 别名: 4-[(1-acetyl-1H-indol-3-yl)methyl]-7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.986326
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0394251
• LogD (pH = 7.4): 2.3173609
• Log P: 2.4312904
• 摩尔折射率: 130.1609 cm^3
• 极化性: 52.940865 Å^3
• 极化表面积: 69.48 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: 7
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.18
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3