N-[1-ethyl-2-(3-methoxyphenyl)-7-(4-propylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 782649
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(n(c2c(C(=O)N3CCN(CC3)CCC)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC
• InChI: InChI=1S/C26H33N5O3/c1-5-10-29-11-13-30(14-12-29)26(33)22-16-20(27-18(3)32)17-23-24(22)31(6-2)25(28-23)19-8-7-9-21(15-19)34-4/h7-9,15-17H,5-6,10-14H2,1-4H3,(H,27,32)
• InChIKey: GZWKPDPQWVLFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-ethyl-2-(3-methoxyphenyl)-7-(4-propylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: N-[1-ethyl-2-(3-methoxyphenyl)-7-(4-propylpiperazine-1-carbonyl)-1,3-benzodiazol-5-yl]acetamide
• 别名: N-{1-ethyl-2-(3-methoxyphenyl)-7-[(4-propyl-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.591066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9587632
• LogD (pH = 7.4): 2.6143303
• Log P: 2.9692397
• 摩尔折射率: 145.2361 cm^3
• 极化性: 52.441883 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.78
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3