N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 589078
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-9-15(2)23(22-14)13-20(7-8-20)12-21-19(24)17-10-16-5-3-4-6-18(16)25-11-17/h3-6,9,17H,7-8,10-13H2,1-2H3,(H,21,24)
• InChIKey: BGMFDQBQMCEQQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2208152
• LogD (pH = 7.4): 2.2238004
• Log P: 2.2238386
• 摩尔折射率: 107.7927 cm^3
• 极化性: 37.253567 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
• Acid pKa: 15.460169

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5