2-methoxy-N-[1-(2-phenylethyl)-5-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 785515
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N1CCN(CC1)c1ccccc1)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3/c1-37-20-27(35)31-26-19-23(29(36)33-16-14-32(15-17-33)24-10-6-3-7-11-24)18-25-28(26)34(21-30-25)13-12-22-8-4-2-5-9-22/h2-11,18-19,21H,12-17,20H2,1H3,(H,31,35)
• InChIKey: LDLPSOMYBDGTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(2-phenylethyl)-5-(4-phenylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-(2-phenylethyl)-6-(4-phenylpiperazine-1-carbonyl)-1,3-benzodiazol-4-yl]acetamide
• 别名: 2-methoxy-N-{1-(2-phenylethyl)-5-[(4-phenyl-1-piperazinyl)carbonyl]-1H-benzimidazol-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.525519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5100715
• LogD (pH = 7.4): 3.5948863
• Log P: 3.5961354
• 摩尔折射率: 145.9696 cm^3
• 极化性: 55.389797 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.22
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7