N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 827526
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)CCn1c(C)cc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O2/c1-15-13-16-5-3-4-6-17(16)23(15)9-7-19(25)22(11-12-24)14-18-20-8-10-21(18)2/h3-6,8,10,13,24H,7,9,11-12,14H2,1-2H3
• InChIKey: SWTREKXDEKCCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5146912
• LogD (pH = 7.4): 1.0457249
• Log P: 1.0633943
• 摩尔折射率: 97.6739 cm^3
• 极化性: 38.33656 Å^3
• 极化表面积: 63.29 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: 1
• Log P: 1.9
• LOG S: -3.3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 7