1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 437757
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)COC)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O3/c1-22-12-17(21)19-7-6-18(10-16(20)11-19)15-8-13-4-2-3-5-14(13)9-15/h2-5,15-16,20H,6-12H2,1H3
• InChIKey: QKWIBTLAJRBECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(methoxyacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0084522
• LogD (pH = 7.4): -0.23545696
• Log P: 0.5725168
• 摩尔折射率: 85.0727 cm^3
• 极化性: 33.022346 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3