N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 329446
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(nc(c(c1C)CC(=O)NC[C@@H]1Oc2c(CC1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-16-21(17(2)26(25-16)19-9-4-3-5-10-19)14-23(27)24-15-20-13-12-18-8-6-7-11-22(18)28-20/h3-11,20H,12-15H2,1-2H3,(H,24,27)/t20-/m1/s1
• InChIKey: WQCCQNHVWKDBDA-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.519215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6318495
• LogD (pH = 7.4): 3.63274
• Log P: 3.6327515
• 摩尔折射率: 110.3204 cm^3
• 极化性: 42.658928 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5