3-(2-ethyl-1H-imidazol-1-yl)-1-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 450554
• 分子式: C28H34FN5O2
• 平均质量: 491.6002632
• 单一同位素质量: 491.26965357
• SMILES: N1(C(=O)CCn2c(ncc2)CC)Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H34FN5O2/c1-2-27-30-10-12-33(27)11-9-28(35)34-17-18-36-26-8-3-22(19-23(26)21-34)20-31-13-15-32(16-14-31)25-6-4-24(29)5-7-25/h3-8,10,12,19H,2,9,11,13-18,20-21H2,1H3
• InChIKey: DTVUDONMDXTPRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46215048
• LogD (pH = 7.4): 2.9078248
• Log P: 3.4750733
• 摩尔折射率: 139.7912 cm^3
• 极化性: 52.935562 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.53
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6