N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 483332
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H21N3O4/c1-11-7-15(17-12(2)23-27-20(17)22-11)19(24)21-9-13-8-14-5-4-6-16(25-3)18(14)26-10-13/h4-7,13H,8-10H2,1-3H3,(H,21,24)
• InChIKey: PXGXIAAJNFLILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.975101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4743022
• LogD (pH = 7.4): 1.4743037
• Log P: 1.4743038
• 摩尔折射率: 99.7167 cm^3
• 极化性: 38.089058 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 4