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

• ChemBase编号: 629960
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(cc1C)C)CCN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-10-14(2)21(19-13)9-8-20(3)18(22)16-11-15-6-4-5-7-17(15)23-12-16/h4-7,10,16H,8-9,11-12H2,1-3H3
• InChIKey: VESDAYOJPKSXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8766268
• LogD (pH = 7.4): 1.879568
• Log P: 1.8796057
• 摩尔折射率: 100.8669 cm^3
• 极化性: 34.299232 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.41
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4