2-(3-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: 455515
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C29H34N4O3/c1-35-27-7-4-5-23(18-27)19-29(34)33-15-16-36-28-9-8-24(17-25(28)21-33)20-31-11-13-32(14-12-31)22-26-6-2-3-10-30-26/h2-10,17-18H,11-16,19-22H2,1H3
• InChIKey: XQVITSBUDTZQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-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-(3-methoxyphenyl)-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(3-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: 54.86653 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