4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 357462
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C26H29NO4/c1-18-5-3-4-6-24(18)20-13-21-15-27(16-22-8-7-19(2)30-22)10-12-29-26(21)25(14-20)31-23-9-11-28-17-23/h3-8,13-14,23H,9-12,15-17H2,1-2H3
• InChIKey: ZLWGMRXOAGTFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(5-methyl-2-furyl)methyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.780251
• LogD (pH = 7.4): 4.2647977
• Log P: 4.4739294
• 摩尔折射率: 121.4988 cm^3
• 极化性: 48.11273 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.5
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5