3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]propanamide

• ChemBase编号: 575591
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)CC
• Canonical SMILES: CCC(c1[nH]c2c(n1)cc(cc2)C)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C30H34N4O3/c1-4-23(29-32-24-11-9-19(2)17-25(24)33-29)31-27(35)13-15-30(16-14-28(36)34-30)18-20-10-12-26(37-3)22-8-6-5-7-21(20)22/h5-12,17,23H,4,13-16,18H2,1-3H3,(H,31,35)(H,32,33)(H,34,36)
• InChIKey: GWTKZQYNYFEZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.655137
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1159396
• LogD (pH = 7.4): 4.353667
• Log P: 4.357863
• 摩尔折射率: 143.2658 cm^3
• 极化性: 58.001743 Å^3
• 极化表面积: 96.11 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: 4.46
• LOG S: -5.04
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7