10-methoxy-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 728188
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H20N4O3/c1-13-15(11-20-17-7-8-21-23(13)17)19(24)22-9-4-10-26-18-14(12-22)5-3-6-16(18)25-2/h3,5-8,11H,4,9-10,12H2,1-2H3
• InChIKey: INVZPMBXXNTBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4480535
• LogD (pH = 7.4): 1.4480913
• Log P: 1.4480917
• 摩尔折射率: 108.2305 cm^3
• 极化性: 36.435383 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2