2-(2-methoxy-5-methylphenyl)-2-(1,4-oxazepan-4-yl)acetic acid

• ChemBase编号: 751600
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(C(N2CCCOCC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCOCCC1)C(=O)O)C
• InChI: InChI=1S/C15H21NO4/c1-11-4-5-13(19-2)12(10-11)14(15(17)18)16-6-3-8-20-9-7-16/h4-5,10,14H,3,6-9H2,1-2H3,(H,17,18)
• InChIKey: YHHUKUOQLOUYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-(1,4-oxazepan-4-yl)acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)(1,4-oxazepan-4-yl)acetic acid
• 别名: (2-methoxy-5-methylphenyl)(1,4-oxazepan-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.415238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9222383
• LogD (pH = 7.4): -0.9459672
• Log P: -0.92208743
• 摩尔折射率: 75.8749 cm^3
• 极化性: 29.512255 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.36
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4