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

• ChemBase编号: 336348
• 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)Cc1sc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(s1)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H22N2O2S2/c1-15-7-8-18(28-15)14-25-9-10-27-22-17(13-25)11-16(12-20(22)26-2)23-24-19-5-3-4-6-21(19)29-23/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: LFSOLBPIUZEOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-[(5-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-[(5-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-[(5-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): 4.1335363
• LogD (pH = 7.4): 5.646874
• Log P: 5.8759866
• 摩尔折射率: 128.2892 cm^3
• 极化性: 47.262943 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.69
• LOG S: -5.5
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3