4-{[5-(methoxymethyl)furan-2-yl]methyl}-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 651020
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c12CN(Cc3oc(cc3)COC)CCOc1ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(o1)COC
• InChI: InChI=1S/C24H34N2O4/c1-27-17-20-4-3-9-25(14-20)13-19-5-8-24-21(12-19)15-26(10-11-29-24)16-22-6-7-23(30-22)18-28-2/h5-8,12,20H,3-4,9-11,13-18H2,1-2H3
• InChIKey: PTZCBTQBEPOFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(methoxymethyl)furan-2-yl]methyl}-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[5-(methoxymethyl)furan-2-yl]methyl}-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[5-(methoxymethyl)-2-furyl]methyl}-7-{[3-(methoxymethyl)-1-piperidinyl]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): -1.6992835
• LogD (pH = 7.4): 0.9856593
• Log P: 2.5706844
• 摩尔折射率: 119.2804 cm^3
• 极化性: 46.208138 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.24
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 6