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

• ChemBase编号: 322876
• 分子式: C24H30N2O5S
• 平均质量: 458.5704
• 单一同位素质量: 458.18754307
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C24H30N2O5S/c1-29-16-20-4-6-22(32-20)23(27)26-11-12-31-21-5-3-17(13-19(21)15-26)14-25-9-7-18(8-10-25)24(28)30-2/h3-6,13,18H,7-12,14-16H2,1-2H3
• InChIKey: WJQUZIRNMNPDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[5-(methoxymethyl)thiophene-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[5-(methoxymethyl)thiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-[(4-{[5-(methoxymethyl)-2-thienyl]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): 0.46167263
• LogD (pH = 7.4): 2.194643
• Log P: 2.7480142
• 摩尔折射率: 123.9714 cm^3
• 极化性: 47.59566 Å^3
• 极化表面积: 68.31 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: 2.24
• LOG S: -2.71
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5