2-phenyl-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 475816
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H27NO4/c1-27-22-14-13-20(24(28-2)25(22)29-3)16-26-15-19-11-7-8-12-21(19)30-23(17-26)18-9-5-4-6-10-18/h4-14,23H,15-17H2,1-3H3
• InChIKey: QUFHURUUVYFCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-phenyl-4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-phenyl-4-(2,3,4-trimethoxybenzyl)-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): 2.8056474
• LogD (pH = 7.4): 4.3593645
• Log P: 4.6211457
• 摩尔折射率: 117.3799 cm^3
• 极化性: 45.908768 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.13
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3