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

• ChemBase编号: 492871
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(CN(C(=O)C2Cc3c(OC2)cccc3)C)c(n[nH]c1)C
• Canonical SMILES: O=C(N(Cc1c[nH]nc1C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-11-14(8-17-18-11)9-19(2)16(20)13-7-12-5-3-4-6-15(12)21-10-13/h3-6,8,13H,7,9-10H2,1-2H3,(H,17,18)
• InChIKey: STUNXXPMFPAJNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.937063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4781377
• LogD (pH = 7.4): 1.4791081
• Log P: 1.4791205
• 摩尔折射率: 81.0248 cm^3
• 极化性: 30.694641 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3