N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 773215
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC(CCn1cncc1)c1ccccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NC(c2ccccc2)CCn2cncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C30H32N4O3/c1-36-28-14-8-6-12-25(28)29-20-34(19-24-11-5-7-13-27(24)37-29)21-30(35)32-26(23-9-3-2-4-10-23)15-17-33-18-16-31-22-33/h2-14,16,18,22,26,29H,15,17,19-21H2,1H3,(H,32,35)
• InChIKey: BXQJVHWWXBQJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.863734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1507008
• LogD (pH = 7.4): 3.7187133
• Log P: 3.857859
• 摩尔折射率: 143.7331 cm^3
• 极化性: 55.853477 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.02
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8