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

• ChemBase编号: 449688
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C29H34N4O3/c1-35-27-8-5-23(6-9-27)19-29(34)33-16-17-36-28-10-7-24(18-25(28)21-33)20-31-12-14-32(15-13-31)22-26-4-2-3-11-30-26/h2-11,18H,12-17,19-22H2,1H3
• InChIKey: KUGDLLYBBQMQKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8712293
• LogD (pH = 7.4): 2.5149753
• Log P: 2.8657982
• 摩尔折射率: 141.0775 cm^3
• 极化性: 54.866505 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -2.23
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6