N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)butanamide

• ChemBase编号: 786893
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCN1CCOCC1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C25H31N3O2/c1-18-15-21(17-26-23(29)9-6-10-28-11-13-30-14-12-28)25-22(16-18)19(2)24(27-25)20-7-4-3-5-8-20/h3-5,7-8,15-16,27H,6,9-14,17H2,1-2H3,(H,26,29)
• InChIKey: AXSMJYXQYNLVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)butanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)butanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-morpholin-4-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.728216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.00019
• LogD (pH = 7.4): 3.5505373
• Log P: 3.809364
• 摩尔折射率: 122.1157 cm^3
• 极化性: 49.354694 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -5.12
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7