N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 839677
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-23-16-8-4-3-7-15(16)22-18(20(23)25)19(24)21-12-14-11-10-13-6-2-5-9-17(13)26-14/h2-9,14H,10-12H2,1H3,(H,21,24)/t14-/m1/s1
• InChIKey: FXYASVYJRNZJTP-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.642849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6576226
• LogD (pH = 7.4): 2.6576207
• Log P: 2.6576228
• 摩尔折射率: 98.7173 cm^3
• 极化性: 36.914097 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.74
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3