8-methoxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 789895
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(nccc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C17H21N3O3/c1-20-14(7-9-19-20)6-8-18-17(21)13-10-12-4-3-5-15(22-2)16(12)23-11-13/h3-5,7,9,13H,6,8,10-11H2,1-2H3,(H,18,21)
• InChIKey: XBPQRHDCPLFUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.166109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0699214
• LogD (pH = 7.4): 1.0700384
• Log P: 1.0700399
• 摩尔折射率: 97.9587 cm^3
• 极化性: 33.227596 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.25
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5