8-methoxy-2-methyl-4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 442851
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)Cc1ccc(SC)cc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO2S/c1-14-11-20(12-15-4-8-18(23-3)9-5-15)13-16-6-7-17(21-2)10-19(16)22-14/h4-10,14H,11-13H2,1-3H3
• InChIKey: QCRCNJJXQPNRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-{[4-(methylsulfanyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-[4-(methylthio)benzyl]-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): 2.4547236
• LogD (pH = 7.4): 3.967954
• Log P: 4.1970406
• 摩尔折射率: 97.3484 cm^3
• 极化性: 38.01491 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.1
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2