6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 405306
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O5/c1-31-21-9-7-19(8-10-21)13-27-15-22(32-2)16-28(18-25(27)30)24(29)17-26-11-12-33-23-6-4-3-5-20(23)14-26/h3-10,22H,11-18H2,1-2H3
• InChIKey: QGXBHUISDFWENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[(4-methoxyphenyl)methyl]-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-6-methoxy-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.39956
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6776461
• LogD (pH = 7.4): 1.2164614
• Log P: 1.2303005
• 摩尔折射率: 124.3158 cm^3
• 极化性: 48.39993 Å^3
• 极化表面积: 71.55 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: 4.05
• LOG S: -0.55
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4