2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 616332
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCC1(c3ccccc3)CCOCC1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCC2(CCOCC2)c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-34-27-14-8-6-12-25(27)28-20-32(19-23-9-5-7-13-26(23)36-28)21-29(33)31-22-30(15-17-35-18-16-30)24-10-3-2-4-11-24/h2-14,28H,15-22H2,1H3,(H,31,33)
• InChIKey: KSWLLIYHGHUUHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9617124
• LogD (pH = 7.4): 3.9838922
• Log P: 4.0403237
• 摩尔折射率: 140.431 cm^3
• 极化性: 54.933735 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.37
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6