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

• ChemBase编号: 560554
• 分子式: C28H31NO4
• 平均质量: 445.55004
• 单一同位素质量: 445.22530848
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C28H31NO4/c1-20-6-3-4-9-26(20)22-15-23-18-29(17-21-7-5-8-24(14-21)30-2)11-13-32-28(23)27(16-22)33-25-10-12-31-19-25/h3-9,14-16,25H,10-13,17-19H2,1-2H3
• InChIKey: FYTMBKQUIWTAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2795718
• LogD (pH = 7.4): 4.8123283
• Log P: 5.05645
• 摩尔折射率: 130.4214 cm^3
• 极化性: 52.02287 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.19
• LOG S: -4.43
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5