1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 532146
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(CC2)OCc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C29H35N3O4/c1-21-27(22(2)36-30-21)17-29(33)32-14-15-34-28-9-8-24(16-25(28)19-32)18-31-12-10-26(11-13-31)35-20-23-6-4-3-5-7-23/h3-9,16,26H,10-15,17-20H2,1-2H3
• InChIKey: GLZJHBBZEPFPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• LogD (pH = 5.5): 0.1356883
• LogD (pH = 7.4): 1.8947477
• Log P: 2.9692135
• 摩尔折射率: 140.902 cm^3
• 极化性: 53.754807 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 4.12
• LOG S: -4.4
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0