N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 619827
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C30H32N4O2/c1-21-6-5-9-25-29(21)33-26(32-25)16-19-31-27(35)14-17-30(18-15-28(36)34-30)20-22-10-12-24(13-11-22)23-7-3-2-4-8-23/h2-13H,14-20H2,1H3,(H,31,35)(H,32,33)(H,34,36)
• InChIKey: BQQOHQWXEAOTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.186013
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7842462
• LogD (pH = 7.4): 4.3046317
• Log P: 4.319009
• 摩尔折射率: 141.1701 cm^3
• 极化性: 57.123295 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 4.33
• LOG S: -5.57
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 9