2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 538234
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C22H34N2O3/c1-22(2,26)11-10-18-6-8-19(9-7-18)21(25)24-14-5-15-27-20(17-24)16-23-12-3-4-13-23/h6-9,20,26H,3-5,10-17H2,1-2H3
• InChIKey: BJISOURDGBGQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7338133
• LogD (pH = 7.4): 0.9839833
• Log P: 2.2599385
• 摩尔折射率: 109.3289 cm^3
• 极化性: 42.084766 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6