N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 486856
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O/c23-18(21-12-17-11-14-6-7-16(17)10-14)13-22-9-8-20-19(22)15-4-2-1-3-5-15/h1-9,14,16-17H,10-13H2,(H,21,23)/t14-,16+,17+/m1/s1
• InChIKey: RRIFBBNWDCJKQD-PVAVHDDUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.581661
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8536558
• LogD (pH = 7.4): 2.3973577
• Log P: 2.416044
• 摩尔折射率: 101.3702 cm^3
• 极化性: 35.344135 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5