10-methoxy-5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 425649
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-27-18-7-2-5-16-14-25(9-4-10-28-19(16)18)21(26)17-12-23-20(24-13-17)15-6-3-8-22-11-15/h2-3,5-8,11-13H,4,9-10,14H2,1H3
• InChIKey: OVBOZXAIYSICQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6380298
• LogD (pH = 7.4): 1.6462382
• Log P: 1.6463441
• 摩尔折射率: 115.2837 cm^3
• 极化性: 40.183548 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 3