2-methoxy-1-{4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 407278
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H26N2O5/c1-22-13-18(21)20-5-3-4-19(6-7-20)12-14-10-16-17(11-15(14)23-2)25-9-8-24-16/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: IMNNXRGIKOPQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0699288
• LogD (pH = 7.4): 0.13655242
• Log P: 0.22995596
• 摩尔折射率: 93.6614 cm^3
• 极化性: 36.458523 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.47
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5