methyl 4-({4-[(1-methyl-1H-indol-3-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 673935
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(=O)N(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H27N3O3/c1-25-16-20(21-5-3-4-6-22(21)25)17-26-12-11-23(28)27(14-13-26)15-18-7-9-19(10-8-18)24(29)30-2/h3-10,16H,11-15,17H2,1-2H3
• InChIKey: SDDUGGNVNDFNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(1-methyl-1H-indol-3-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[(1-methylindol-3-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[(1-methyl-1H-indol-3-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.045293525
• LogD (pH = 7.4): 1.7112919
• Log P: 3.1489112
• 摩尔折射率: 117.6524 cm^3
• 极化性: 46.20535 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -1.35
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5