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

• ChemBase编号: 821312
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: c12CN(Cc3c4c(c(cc3)OC)cccc4)CCOc1ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C29H36N2O3/c1-32-21-23-6-5-13-30(18-23)17-22-9-11-28-25(16-22)20-31(14-15-34-28)19-24-10-12-29(33-2)27-8-4-3-7-26(24)27/h3-4,7-12,16,23H,5-6,13-15,17-21H2,1-2H3
• InChIKey: NHJKHGPJLGHYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-[(4-methoxynaphthalen-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-4-[(4-methoxynaphthalen-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[(4-methoxy-1-naphthyl)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): -0.6711474
• LogD (pH = 7.4): 2.6105185
• Log P: 4.5464654
• 摩尔折射率: 138.3583 cm^3
• 极化性: 55.061996 Å^3
• 极化表面积: 34.17 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: 4.96
• LOG S: -3.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5