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

• ChemBase编号: 318607
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)CCc2c(OC)cccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H33N5O3/c1-35-25-6-3-2-5-23(25)8-10-27(34)33-17-18-36-26-9-7-22(19-24(26)21-33)20-31-13-15-32(16-14-31)28-29-11-4-12-30-28/h2-7,9,11-12,19H,8,10,13-18,20-21H2,1H3
• InChIKey: DAFJXROOVVHKNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7638785
• LogD (pH = 7.4): 3.192434
• Log P: 3.3684902
• 摩尔折射率: 140.8538 cm^3
• 极化性: 53.58689 Å^3
• 极化表面积: 71.03 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: 2.05
• LOG S: -4.08
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6