N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 670621
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N3O2/c1-13-16-6-4-7-17(16)23-19(22-13)9-10-21-20(24)15-11-14-5-2-3-8-18(14)25-12-15/h2-3,5,8,15H,4,6-7,9-12H2,1H3,(H,21,24)
• InChIKey: IFTXPKUQJAQAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.225243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6175308
• LogD (pH = 7.4): 2.6178653
• Log P: 2.6178696
• 摩尔折射率: 95.7725 cm^3
• 极化性: 36.73994 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: 2.55
• LOG S: -3.84
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4