2-methyl-4-{3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 673264
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-22(2,26)10-9-18-7-5-8-19(15-18)21(25)24-13-6-14-27-20(17-24)16-23-11-3-4-12-23/h5,7-8,15,20,26H,3-4,6,11-14,16-17H2,1-2H3
• InChIKey: CBIQPYRQHXZAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98338497
• LogD (pH = 7.4): 0.73793685
• Log P: 2.0005524
• 摩尔折射率: 105.6048 cm^3
• 极化性: 41.054916 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5