9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 702009
• 分子式: C22H23NO2S2
• 平均质量: 397.55352
• 单一同位素质量: 397.11702098
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1sccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccs1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H23NO2S2/c1-24-21-13-17(16-5-7-19(26-2)8-6-16)12-18-14-23(9-10-25-22(18)21)15-20-4-3-11-27-20/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: WTFNFIJZQLOHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3115954
• LogD (pH = 7.4): 4.9642406
• Log P: 5.340572
• 摩尔折射率: 114.9557 cm^3
• 极化性: 45.780148 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.53
• LOG S: -4.98
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3