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

• ChemBase编号: 482582
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccccc1OC
• InChI: InChI=1S/C25H27NO4/c1-27-22-9-6-8-18(14-22)20-13-21-17-26(11-12-30-25(21)24(15-20)29-3)16-19-7-4-5-10-23(19)28-2/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: UVGMVWVWPHEXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(2-methoxybenzyl)-7-(3-methoxyphenyl)-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): 2.8540678
• LogD (pH = 7.4): 4.2990384
• Log P: 4.484131
• 摩尔折射率: 118.2333 cm^3
• 极化性: 47.28758 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: 5.18
• LOG S: -3.95
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3