N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 444312
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H27FN4O2/c21-13-6-7-17-18(10-13)24-19(23-17)11-27-12-20(26)25-16-9-8-15(16)22-14-4-2-1-3-5-14/h6-7,10,14-16,22H,1-5,8-9,11-12H2,(H,23,24)(H,25,26)/t15-,16+/m1/s1
• InChIKey: ZGVXJXMHCSOREQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.282214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.082795
• LogD (pH = 7.4): -0.26355734
• Log P: 2.0050414
• 摩尔折射率: 99.5025 cm^3
• 极化性: 40.207104 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7