1-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 575984
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-13-15-10-14(19)4-5-16(15)20-17(13)11-21-6-3-7-22(9-8-21)18(23)12-24-2/h4-5,10,20H,3,6-9,11-12H2,1-2H3
• InChIKey: QZSHHSHOANJFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 5-chloro-2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.651787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.119976155
• LogD (pH = 7.4): 1.5695056
• Log P: 2.0107238
• 摩尔折射率: 97.0508 cm^3
• 极化性: 38.42459 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4