2-methoxy-1-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 775585
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H28N2O3/c1-23-14-19(22)21-8-4-7-20(9-10-21)13-17-11-15-5-3-6-16(15)12-18(17)24-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: GEKPSAJZGBNNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20081656
• LogD (pH = 7.4): 1.407425
• Log P: 1.724509
• 摩尔折射率: 95.5852 cm^3
• 极化性: 36.754253 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5