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

• ChemBase编号: 494248
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H26FNO4/c1-28-22-8-7-18(13-23(22)29-2)19-12-20-16-27(15-17-5-4-6-21(26)11-17)9-10-31-25(20)24(14-19)30-3/h4-8,11-14H,9-10,15-16H2,1-3H3
• InChIKey: XWUSFPXFLXUSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-4-(3-fluorobenzyl)-9-methoxy-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): 3.1848354
• LogD (pH = 7.4): 4.500196
• Log P: 4.626833
• 摩尔折射率: 118.4497 cm^3
• 极化性: 46.900524 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: 5.13
• LOG S: -4.16
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3