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

• ChemBase编号: 430495
• 分子式: C22H23NO3S
• 平均质量: 381.48792
• 单一同位素质量: 381.1398646
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H23NO3S/c1-24-21-13-17(16-5-7-20(27-2)8-6-16)12-18-14-23(9-11-26-22(18)21)15-19-4-3-10-25-19/h3-8,10,12-13H,9,11,14-15H2,1-2H3
• InChIKey: DYTZJVUQDYTNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(furan-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-furylmethyl)-9-methoxy-7-[4-(methylthio)phenyl]-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): 2.9345272
• LogD (pH = 7.4): 4.3288507
• Log P: 4.4879375
• 摩尔折射率: 110.4567 cm^3
• 极化性: 43.990273 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.06
• LOG S: -4.02
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3