ethyl 4-(7-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate

• ChemBase编号: 416288
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(C3CCN(C(=O)OCC)CC3)CCOc2cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C24H35N3O5/c1-3-31-24(29)25-11-8-20(9-12-25)26-13-14-32-22-7-6-18(15-19(22)17-26)16-27-10-4-5-21(27)23(28)30-2/h6-7,15,20-21H,3-5,8-14,16-17H2,1-2H3/t21-/m0/s1
• InChIKey: CMXAVRLJTREIDB-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-{[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[7-{[(2S)-2-(methoxycarbonyl)-1-pyrrolidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1046027
• LogD (pH = 7.4): 1.574409
• Log P: 1.9982738
• 摩尔折射率: 121.8721 cm^3
• 极化性: 47.695625 Å^3
• 极化表面积: 71.55 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: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.14
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4