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

• ChemBase编号: 757609
• 分子式: C26H26N2O4S
• 平均质量: 462.56064
• 单一同位素质量: 462.16132832
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C26H26N2O4S/c1-29-20-8-9-22(30-2)18(13-20)15-28-10-11-32-25-19(16-28)12-17(14-23(25)31-3)26-27-21-6-4-5-7-24(21)33-26/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: DGCYWFRPEOUVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,5-dimethoxybenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0585775
• LogD (pH = 7.4): 4.9612517
• Log P: 5.001902
• 摩尔折射率: 139.2694 cm^3
• 极化性: 51.884647 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.55
• LOG S: -4.6
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3