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

• ChemBase编号: 771901
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H21N3O3/c1-24-15-6-5-12-7-14(11-25-17(12)8-15)19(23)21-10-18-20-9-13-3-2-4-16(13)22-18/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,21,23)
• InChIKey: OCKMYHXALQOAIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.738066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.030255
• LogD (pH = 7.4): 2.030275
• Log P: 2.0302773
• 摩尔折射率: 92.9448 cm^3
• 极化性: 35.665874 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: 1.72
• LOG S: -3.14
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4