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

• ChemBase编号: 469156
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(nn1)OC)CC
• InChI: InChI=1S/C21H27N3O4/c1-5-14(6-2)21(25)24-9-10-28-20-16(13-24)11-15(12-18(20)26-3)17-7-8-19(27-4)23-22-17/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3
• InChIKey: JPHGBFXIHATDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 4-(2-ethylbutanoyl)-9-methoxy-7-(6-methoxy-3-pyridazinyl)-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): 3.0597382
• LogD (pH = 7.4): 3.0597484
• Log P: 3.0597484
• 摩尔折射率: 107.48 cm^3
• 极化性: 42.258656 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: 2.54
• LOG S: -3.51
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 2