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

• ChemBase编号: 710337
• 分子式: C22H25NO4S
• 平均质量: 399.5032
• 单一同位素质量: 399.15042929
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCO1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H25NO4S/c1-25-20-13-16(15-5-7-18(28-2)8-6-15)12-17-14-23(9-11-27-21(17)20)22(24)19-4-3-10-26-19/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3
• InChIKey: IPIZEEWRJDKRGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3737442
• LogD (pH = 7.4): 3.3737442
• Log P: 3.3737442
• 摩尔折射率: 111.4641 cm^3
• 极化性: 44.51989 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2