methyl 1-({4-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 592395
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C27H31N3O4S/c1-33-27(32)20-10-12-29(13-11-20)17-19-6-7-23-21(16-19)18-30(14-15-34-23)26(31)9-8-25-28-22-4-2-3-5-24(22)35-25/h2-7,16,20H,8-15,17-18H2,1H3
• InChIKey: RXXFHOJSHHVRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(1,3-benzothiazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(1,3-benzothiazol-2-yl)propanoyl]-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): 0.97102165
• LogD (pH = 7.4): 2.704099
• Log P: 3.257487
• 摩尔折射率: 134.8788 cm^3
• 极化性: 53.70897 Å^3
• 极化表面积: 71.97 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: 2.49
• LOG S: -4.49
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6