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

• ChemBase编号: 352821
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(c(onc1C)C)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C27H33N5O3/c1-20-24(21(2)35-29-20)7-9-27(33)32-15-16-34-25-8-6-22(17-23(25)19-32)18-30-11-13-31(14-12-30)26-5-3-4-10-28-26/h3-6,8,10,17H,7,9,11-16,18-19H2,1-2H3
• InChIKey: AXZQQFRGCYXPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-7-{[4-(2-pyridinyl)-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): 0.82746446
• LogD (pH = 7.4): 2.5629902
• Log P: 2.8431478
• 摩尔折射率: 137.1201 cm^3
• 极化性: 51.471954 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.24
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6