N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 666924
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)CC
• InChI: InChI=1S/C21H26N4O3/c1-4-17(23-14-6-5-7-15(12-14)27-2)21(26)22-11-10-20-24-18-9-8-16(28-3)13-19(18)25-20/h5-9,12-13,17,23H,4,10-11H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: ZHWQUSFRJKBGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 11.744571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0763226
• LogD (pH = 7.4): 2.4301815
• Log P: 2.4375954
• 摩尔折射率: 108.5491 cm^3
• 极化性: 42.66888 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.61
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 9