N-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 761260
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H25N3O2/c1-12-16-8-15(23-3)4-5-17(16)20-18(12)11-21-7-6-14(10-21)9-19-13(2)22/h4-5,8,14,20H,6-7,9-11H2,1-3H3,(H,19,22)
• InChIKey: DWVGNKHSTRRCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.965292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6927327
• LogD (pH = 7.4): -0.007924139
• Log P: 1.3767691
• 摩尔折射率: 92.0129 cm^3
• 极化性: 36.557545 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.45
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5