1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 321528
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)Cl)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCN(CC2)c2ccc(cc2)C(=O)C)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C25H30ClN3O3/c1-18-16-27(17-21-15-22(26)5-8-24(21)32-18)10-9-25(31)29-13-11-28(12-14-29)23-6-3-20(4-7-23)19(2)30/h3-8,15,18H,9-14,16-17H2,1-2H3
• InChIKey: HGWWZVJXZISUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2737273
• LogD (pH = 7.4): 2.9078553
• Log P: 3.257359
• 摩尔折射率: 127.6695 cm^3
• 极化性: 48.86597 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.8
• LOG S: -4.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5