methyl 1-({4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 539899
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C25H33N3O5/c1-3-8-27-17-21(14-23(27)29)24(30)28-11-12-33-22-5-4-18(13-20(22)16-28)15-26-9-6-19(7-10-26)25(31)32-2/h3-5,13,19,21H,1,6-12,14-17H2,2H3
• InChIKey: CQYPOHKGMPNDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3363053
• LogD (pH = 7.4): 0.39666972
• Log P: 0.95005643
• 摩尔折射率: 124.8193 cm^3
• 极化性: 48.28994 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.42
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6