5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 526921
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12c(OCCCN(C1)Cc1cnc(nc1)SCC)c(OC)ccc2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H23N3O2S/c1-3-24-18-19-10-14(11-20-18)12-21-8-5-9-23-17-15(13-21)6-4-7-16(17)22-2/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3
• InChIKey: OLDKNIBXHKRINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[2-(ethylthio)pyrimidin-5-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6733321
• LogD (pH = 7.4): 2.7780585
• Log P: 2.8487308
• 摩尔折射率: 99.2031 cm^3
• 极化性: 38.08541 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5