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

• ChemBase编号: 785302
• 分子式: C23H22N2O2S2
• 平均质量: 422.56298
• 单一同位素质量: 422.11226995
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H22N2O2S2/c1-15-7-10-28-21(15)14-25-8-9-27-22-17(13-25)11-16(12-19(22)26-2)23-24-18-5-3-4-6-20(18)29-23/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: VTNVBSYQXGDHIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.22
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 5.64

JChem

• 摩尔折射率: 128.2741 cm^3
• 极化性: 47.259357 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8519635
• LogD (pH = 7.4): 5.444301
• Log P: 5.743547