10-methoxy-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 850084
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: N1(C(=O)c2oc(cc2)CSC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21NO4S/c1-21-15-6-3-5-13-11-19(9-4-10-22-17(13)15)18(20)16-8-7-14(23-16)12-24-2/h3,5-8H,4,9-12H2,1-2H3
• InChIKey: ZUZVEZIIVDUJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{5-[(methylthio)methyl]-2-furoyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2641728
• LogD (pH = 7.4): 2.2641728
• Log P: 2.2641728
• 摩尔折射率: 95.2831 cm^3
• 极化性: 36.2179 Å^3
• 极化表面积: 51.91 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: 2.52
• LOG S: -3.88
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4