4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 534462
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-23-17-11-19-18(24-7-3-8-25-19)10-16(17)13-22-6-9-26-20(14-22)15-4-2-5-21-12-15/h2,4-5,10-12,20H,3,6-9,13-14H2,1H3
• InChIKey: AAEHYKUQJQMPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0920081
• LogD (pH = 7.4): 1.6628609
• Log P: 1.6781309
• 摩尔折射率: 98.0871 cm^3
• 极化性: 38.382454 Å^3
• 极化表面积: 53.05 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: 0
• Log P: 1.58
• LOG S: -0.84
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 4