5-(hydroxymethyl)-4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-2-methylpyridin-3-ol

• ChemBase编号: 460550
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(c(ncc1CO)C)O)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C19H24N2O4/c1-13-18(23)16(15(12-22)9-20-13)11-21-7-4-8-25-19-14(10-21)5-3-6-17(19)24-2/h3,5-6,9,22-23H,4,7-8,10-12H2,1-2H3
• InChIKey: PSJJMAQPSASEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-2-methylpyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-4-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.382176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4084886
• LogD (pH = 7.4): 0.3238339
• Log P: 0.58625287
• 摩尔折射率: 96.2675 cm^3
• 极化性: 37.048737 Å^3
• 极化表面积: 75.05 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: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.77
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4