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

• ChemBase编号: 402928
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c12CN(Cc3cc4c(OCC4)cc3)CCOc1ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H34N2O3/c1-29-19-22-3-2-9-27(17-22)15-21-5-7-26-24(14-21)18-28(10-12-31-26)16-20-4-6-25-23(13-20)8-11-30-25/h4-7,13-14,22H,2-3,8-12,15-19H2,1H3
• InChIKey: LJLSFQINJUXAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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): -1.0654552
• LogD (pH = 7.4): 1.9249262
• Log P: 3.596877
• 摩尔折射率: 125.2177 cm^3
• 极化性: 48.535374 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.03
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5