4-{[3-(benzyloxy)phenyl]methyl}-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 421223
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: c12c(c(cc(c1)c1nnc(cc1)OC)OC)OCCN(C2)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cc2CN(CCOc2c(c1)OC)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-33-27-17-23(26-11-12-28(34-2)31-30-26)16-24-19-32(13-14-35-29(24)27)18-22-9-6-10-25(15-22)36-20-21-7-4-3-5-8-21/h3-12,15-17H,13-14,18-20H2,1-2H3
• InChIKey: QACRNFPPMDGVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(benzyloxy)phenyl]methyl}-9-methoxy-7-(6-methoxypyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(benzyloxy)phenyl]methyl}-9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[3-(benzyloxy)benzyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4191191
• LogD (pH = 7.4): 4.82625
• Log P: 4.99147
• 摩尔折射率: 140.4938 cm^3
• 极化性: 55.08992 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.12
• LOG S: -5.47
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 6