N-{7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 393041
• 分子式: C24H27FN4O4
• 平均质量: 454.4939832
• 单一同位素质量: 454.20163358
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O4/c1-15-10-28(11-16(2)33-15)24(31)20-8-19(27-22(30)13-32-3)9-21-23(20)29(14-26-21)12-17-4-6-18(25)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,27,30)/t15-,16+
• InChIKey: LCJXTAUYJOBSHU-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.374182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2643485
• LogD (pH = 7.4): 2.3257234
• Log P: 2.326586
• 摩尔折射率: 122.7945 cm^3
• 极化性: 46.947315 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.44
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5