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

• ChemBase编号: 826009
• 分子式: C29H30N2O5S
• 平均质量: 518.6239
• 单一同位素质量: 518.18754307
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2)OC
• InChI: InChI=1S/C29H30N2O5S/c1-32-22-7-8-25(33-2)20(14-22)16-31-10-12-35-28-21(17-31)13-19(15-26(28)36-23-9-11-34-18-23)29-30-24-5-3-4-6-27(24)37-29/h3-8,13-15,23H,9-12,16-18H2,1-2H3
• InChIKey: LOPZUFMMWRWRLQ-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-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(2,5-dimethoxyphenyl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(2,5-dimethoxybenzyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9643414
• LogD (pH = 7.4): 4.8629346
• Log P: 4.903128
• 摩尔折射率: 152.8795 cm^3
• 极化性: 57.36507 Å^3
• 极化表面积: 62.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.3
• LOG S: -4.78
• 极化表面积: 62.28 Å^2
• 可自由旋转的化学键: 5