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

• ChemBase编号: 642325
• 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)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H23NO2S2/c1-24-21-12-18(17-3-5-20(26-2)6-4-17)11-19-14-23(8-9-25-22(19)21)13-16-7-10-27-15-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
• InChIKey: KNYVPGRQGOOTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[4-(methylsulfanyl)phenyl]-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-[4-(methylthio)phenyl]-4-(3-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): 3.4018126
• LogD (pH = 7.4): 4.950631
• Log P: 5.2081327
• 摩尔折射率: 115.1716 cm^3
• 极化性: 45.77742 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: -4.96
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3