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

• ChemBase编号: 841584
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-13(2)20-21(14(12)3)9-8-19-18(22)16-10-15-6-4-5-7-17(15)23-11-16/h4-7,16H,8-11H2,1-3H3,(H,19,22)
• InChIKey: GPIRBDYIYGUJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1666996
• LogD (pH = 7.4): 2.1693175
• Log P: 2.1693509
• 摩尔折射率: 101.0114 cm^3
• 极化性: 34.22198 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.57
• LOG S: -3.68
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4