N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 674356
• 分子式: C24H26ClFN4O3
• 平均质量: 472.9396432
• 单一同位素质量: 472.16774661
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCc2nc3c([nH]2)ccc(c3)Cl)CCC(=O)N1
• InChI: InChI=1S/C24H26ClFN4O3/c1-33-20-12-15(2-4-17(20)26)14-24(10-7-23(32)30-24)9-6-22(31)27-11-8-21-28-18-5-3-16(25)13-19(18)29-21/h2-5,12-13H,6-11,14H2,1H3,(H,27,31)(H,28,29)(H,30,32)
• InChIKey: BQPIGSYHSDCWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.697363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5952878
• LogD (pH = 7.4): 2.7450933
• Log P: 2.7474372
• 摩尔折射率: 122.4771 cm^3
• 极化性: 48.412968 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: 2.73
• LOG S: -4.43
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8