10-methoxy-5-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 472889
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C20H26N4O3/c1-22-8-4-10-24-16(14-22)12-17(21-24)20(25)23-9-5-11-27-19-15(13-23)6-3-7-18(19)26-2/h3,6-7,12H,4-5,8-11,13-14H2,1-2H3
• InChIKey: AGBGFPWOWBZSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-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): -0.3965155
• LogD (pH = 7.4): 0.98093605
• Log P: 1.1323467
• 摩尔折射率: 115.2132 cm^3
• 极化性: 39.338566 Å^3
• 极化表面积: 59.83 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: 1.47
• LOG S: -3.15
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2