N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 816573
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)NCc2nc3c(cn2)CCC3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H21N3O3/c1-24-16-7-3-4-12-8-14(11-25-18(12)16)19(23)21-10-17-20-9-13-5-2-6-15(13)22-17/h3-4,7,9,14H,2,5-6,8,10-11H2,1H3,(H,21,23)
• InChIKey: IMYLHRPMQXYGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.748948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.030255
• LogD (pH = 7.4): 2.0302753
• Log P: 2.0302773
• 摩尔折射率: 92.9448 cm^3
• 极化性: 35.66738 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4