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

• ChemBase编号: 719695
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c12c(OCCCN(C1)CC1(O)CNCCOC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)CC1(O)CNCCOC1
• InChI: InChI=1S/C17H26N2O4/c1-21-15-5-2-4-14-10-19(7-3-8-23-16(14)15)12-17(20)11-18-6-9-22-13-17/h2,4-5,18,20H,3,6-13H2,1H3
• InChIKey: ZGRWFIQWVVGQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4104953
• LogD (pH = 7.4): -1.8166829
• Log P: 0.19826475
• 摩尔折射率: 88.0745 cm^3
• 极化性: 34.850266 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -0.8
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 3