7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(dimethyl-1,2-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 367644
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(CC2)OCc2ccccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C28H33N3O4/c1-20-27(21(2)35-29-20)28(32)31-14-15-33-26-9-8-23(16-24(26)18-31)17-30-12-10-25(11-13-30)34-19-22-6-4-3-5-7-22/h3-9,16,25H,10-15,17-19H2,1-2H3
• InChIKey: FADJNDQPSYOEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(dimethyl-1,2-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(dimethyl-1,2-oxazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 0.15557785
• LogD (pH = 7.4): 1.9146023
• Log P: 2.989048
• 摩尔折射率: 136.8506 cm^3
• 极化性: 51.707123 Å^3
• 极化表面积: 68.04 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: 3.46
• LOG S: -5.0
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6