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

• ChemBase编号: 756512
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4ccc(N(c5ccccc5)C)cc4)CCOc3cc2)CC1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C30H36N4O2/c1-24(35)34-16-14-32(15-17-34)22-26-10-13-30-27(20-26)23-33(18-19-36-30)21-25-8-11-29(12-9-25)31(2)28-6-4-3-5-7-28/h3-13,20H,14-19,21-23H2,1-2H3
• InChIKey: VVUXWWQFCIFINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99961907
• LogD (pH = 7.4): 3.4921117
• Log P: 3.9889321
• 摩尔折射率: 145.9544 cm^3
• 极化性: 56.250008 Å^3
• 极化表面积: 39.26 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: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.34
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6