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

• ChemBase编号: 483365
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c12c(OCCCN(Cc3c(c(OC)ccc3)O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc(c1O)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C19H23NO4/c1-22-16-8-3-6-14(18(16)21)12-20-10-5-11-24-19-15(13-20)7-4-9-17(19)23-2/h3-4,6-9,21H,5,10-13H2,1-2H3
• InChIKey: FTHJFWFNODBZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.305484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.040990975
• LogD (pH = 7.4): 1.7987275
• Log P: 2.4282587
• 摩尔折射率: 93.4802 cm^3
• 极化性: 36.238106 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.25
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4