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

• ChemBase编号: 448600
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H32N4O3/c35-30(17-23-18-32-28-6-2-1-5-27(23)28)34-14-15-36-29-8-7-22(16-24(29)21-34)20-33-12-9-25(10-13-33)37-26-4-3-11-31-19-26/h1-8,11,16,18-19,25,32H,9-10,12-15,17,20-21H2
• InChIKey: QTSGEKHQMNWNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-(1H-indol-3-ylacetyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6184811
• LogD (pH = 7.4): 2.4224298
• Log P: 3.1213782
• 摩尔折射率: 143.5445 cm^3
• 极化性: 56.717834 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.24
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6