N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 531939
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(C(C1CC1)c1ncccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(C(c1ccccn1)C1CC1)C)c([nH]2)C
• InChI: InChI=1S/C23H27N3O/c1-14-11-15(2)22-19(12-14)18(16(3)25-22)13-21(27)26(4)23(17-8-9-17)20-7-5-6-10-24-20/h5-7,10-12,17,23,25H,8-9,13H2,1-4H3
• InChIKey: WDHQPOHROIMBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1433387
• LogD (pH = 7.4): 4.157196
• Log P: 4.157376
• 摩尔折射率: 108.9206 cm^3
• 极化性: 42.925686 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.39
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5