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

• ChemBase编号: 793285
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)OC)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClNO3/c1-27-22-9-4-3-6-18(22)15-26-10-11-29-24-20(16-26)12-19(14-23(24)28-2)17-7-5-8-21(25)13-17/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: RYIBETGVBIQKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-(2-methoxybenzyl)-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): 3.6308348
• LogD (pH = 7.4): 5.0661106
• Log P: 5.245847
• 摩尔折射率: 116.5749 cm^3
• 极化性: 46.61544 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.97
• LOG S: -4.95
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3