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

• ChemBase编号: 480399
• 分子式: C24H27NO4S
• 平均质量: 425.54048
• 单一同位素质量: 425.16607935
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H27NO4S/c1-16-8-11-30-22(16)15-25-9-10-29-23-18(14-25)12-17(13-21(23)27-3)19-6-5-7-20(26-2)24(19)28-4/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: NMJWADHLIBZOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6056302
• LogD (pH = 7.4): 4.342735
• Log P: 4.910434
• 摩尔折射率: 120.1644 cm^3
• 极化性: 47.668594 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: 4.53
• LOG S: -4.4
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3