1-[(2S)-2-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 502084
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H34N4O3/c1-21(32)31-11-5-8-25(31)27(33)30-16-17-34-26-10-9-22(18-23(26)20-30)19-28-12-14-29(15-13-28)24-6-3-2-4-7-24/h2-4,6-7,9-10,18,25H,5,8,11-17,19-20H2,1H3/t25-/m0/s1
• InChIKey: VIDCASYTCLDDTC-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}pyrrolidin-1-yl]ethanone
• 别名: 4-(1-acetyl-L-prolyl)-7-[(4-phenyl-1-piperazinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.961481
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.071504325
• LogD (pH = 7.4): 1.7693039
• Log P: 2.228124
• 摩尔折射率: 133.4439 cm^3
• 极化性: 51.11232 Å^3
• 极化表面积: 56.33 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: 2.15
• LOG S: -2.43
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4