3-[1-(1-methyl-1H-1,3-benzodiazol-5-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 613613
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(CCC(=O)N)CCc1ccccc1)c2
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccc2c(c1)ncn2C)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-23-14-22-17-13-16(7-8-18(17)23)20(26)24(12-10-19(21)25)11-9-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H2,21,25)
• InChIKey: BMBWOQBCTVHYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-1,3-benzodiazol-5-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(1-methyl-1,3-benzodiazol-5-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-1-methyl-N-(2-phenylethyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.039928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6314628
• LogD (pH = 7.4): 1.7013698
• Log P: 1.7023603
• 摩尔折射率: 100.7108 cm^3
• 极化性: 39.251743 Å^3
• 极化表面积: 81.22 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: 0.71
• LOG S: -2.36
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 7