N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 677807
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-9-13(2)21-17(20-12)7-8-19-18(22)15-10-14-5-3-4-6-16(14)23-11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: ILTYUTMKHOGWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9387652
• LogD (pH = 7.4): 1.9395175
• Log P: 1.9395272
• 摩尔折射率: 87.9066 cm^3
• 极化性: 33.863197 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.08
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4