9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 688779
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCOc2c(C1)cc(cc2OC)c1ccc(nn1)OC
• InChI: InChI=1S/C22H27N5O3/c1-4-8-27-9-7-23-20(27)15-26-10-11-30-22-17(14-26)12-16(13-19(22)28-2)18-5-6-21(29-3)25-24-18/h5-7,9,12-13H,4,8,10-11,14-15H2,1-3H3
• InChIKey: FNBPMDXNUIBRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[(1-propylimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8106158
• LogD (pH = 7.4): 2.4572856
• Log P: 2.4823706
• 摩尔折射率: 115.8691 cm^3
• 极化性: 45.219555 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.89
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7