2-(2-methyl-1H-indol-3-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 450764
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H33N5O2/c1-22-26(25-6-2-3-7-27(25)32-22)19-30(36)35-16-17-37-28-10-9-23(18-24(28)21-35)20-33-12-14-34(15-13-33)29-8-4-5-11-31-29/h2-11,18,32H,12-17,19-21H2,1H3
• InChIKey: XWLPERLJWISCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(2-methyl-1H-indol-3-yl)acetyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9857965
• LogD (pH = 7.4): 3.7212687
• Log P: 4.0014257
• 摩尔折射率: 147.5721 cm^3
• 极化性: 57.108707 Å^3
• 极化表面积: 64.7 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: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.05
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5