methyl 1-({4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 678421
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C29H34N2O5/c1-29(2,34)12-9-21-5-4-6-24(17-21)27(32)31-15-16-36-26-8-7-22(18-25(26)20-31)19-30-13-10-23(11-14-30)28(33)35-3/h4-8,17-18,23,34H,10-11,13-16,19-20H2,1-3H3
• InChIKey: SMOZUNLNKKSISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.712739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94422024
• LogD (pH = 7.4): 2.6771905
• Log P: 3.2305624
• 摩尔折射率: 137.2351 cm^3
• 极化性: 53.23586 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 2.21
• LOG S: -6.4
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6