7-acetamido-1-[(4-fluorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 775892
• 分子式: C27H32FN5O3
• 平均质量: 493.5730832
• 单一同位素质量: 493.24891813
• SMILES: n1(c2c(nc1)cc(C(=O)NCC1(N3CCOCC3)CCCC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C27H32FN5O3/c1-19(34)31-24-15-21(14-23-25(24)32(18-30-23)16-20-4-6-22(28)7-5-20)26(35)29-17-27(8-2-3-9-27)33-10-12-36-13-11-33/h4-7,14-15,18H,2-3,8-13,16-17H2,1H3,(H,29,35)(H,31,34)
• InChIKey: YMWYSRZOHHEDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-1-[(4-fluorophenyl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-1-(4-fluorobenzyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.440699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2211201
• LogD (pH = 7.4): 2.6109211
• Log P: 2.7409966
• 摩尔折射率: 136.9287 cm^3
• 极化性: 52.553814 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 4.18
• LOG S: -5.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7