1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 315534
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c12c(c(cc(c2)c2nnc(cc2)OC)OC)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1ccc(cc1)C)c1ccc(nn1)OC
• InChI: InChI=1S/C25H27N3O4/c1-17-4-6-18(7-5-17)8-11-24(29)28-12-13-32-25-20(16-28)14-19(15-22(25)30-2)21-9-10-23(31-3)27-26-21/h4-7,9-10,14-15H,8,11-13,16H2,1-3H3
• InChIKey: NOURRTSWWFHIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-[3-(4-methylphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7194088
• LogD (pH = 7.4): 3.7194188
• Log P: 3.719419
• 摩尔折射率: 123.4407 cm^3
• 极化性: 48.093636 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.08
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 4