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

• ChemBase编号: 661516
• 分子式: C23H25NO3S
• 平均质量: 395.5145
• 单一同位素质量: 395.15551467
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1cccc(c1)OC
• InChI: InChI=1S/C23H25NO3S/c1-16-7-10-28-22(16)15-24-8-9-27-23-19(14-24)11-18(13-21(23)26-3)17-5-4-6-20(12-17)25-2/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: XOPXRQZPOHSWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-[(3-methyl-2-thienyl)methyl]-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): 2.6902952
• LogD (pH = 7.4): 4.4416327
• Log P: 5.068105
• 摩尔折射率: 113.7012 cm^3
• 极化性: 45.158375 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: 5.36
• LOG S: -4.41
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3