N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 753295
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(cc([nH]1)CNC(=O)C1Cc2c(OC1)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)16-9-14(20-21-16)10-19-17(22)13-8-12-6-4-5-7-15(12)23-11-13/h4-7,9,13H,8,10-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: FOUWFSQHQISGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9744186
• LogD (pH = 7.4): 2.9749749
• Log P: 2.974982
• 摩尔折射率: 89.708 cm^3
• 极化性: 34.37435 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.63
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4