N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 590294
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC[C@@H]1Oc3c(CC1)cccc3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-23-12-22-17-10-14(7-9-16(17)20(23)25)19(24)21-11-15-8-6-13-4-2-3-5-18(13)26-15/h2-5,7,9-10,12,15H,6,8,11H2,1H3,(H,21,24)/t15-/m1/s1
• InChIKey: YJPAGUOBSLZOGX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2106602
• LogD (pH = 7.4): 2.2110035
• Log P: 2.211008
• 摩尔折射率: 99.9042 cm^3
• 极化性: 36.498352 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: 1.75
• LOG S: -3.24
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3