1-[4-({4-[3-(3-methylphenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 354818
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)c2cc(c3cc(ccc3)C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C30H33N3O3/c1-22-5-3-6-25(17-22)26-7-4-8-27(19-26)30(35)33-15-16-36-29-10-9-24(18-28(29)21-33)20-31-11-13-32(14-12-31)23(2)34/h3-10,17-19H,11-16,20-21H2,1-2H3
• InChIKey: PLGJRQCPQKDZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[3-(3-methylphenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[3-(3-methylphenyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(3'-methyl-3-biphenylyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.68375
• LogD (pH = 7.4): 3.7745366
• Log P: 3.8425727
• 摩尔折射率: 143.078 cm^3
• 极化性: 55.850365 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4