2-(5-chloro-2-methoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 328326
• 分子式: C16H22ClNO4
• 平均质量: 327.80318
• 单一同位素质量: 327.12373587
• SMILES: c1(C(N(CC2CCOCC2)C)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N(CC1CCOCC1)C)Cl
• InChI: InChI=1S/C16H22ClNO4/c1-18(10-11-5-7-22-8-6-11)15(16(19)20)13-9-12(17)3-4-14(13)21-2/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: HRQLXZRPRSGWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2756282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25734994
• LogD (pH = 7.4): -0.26111618
• Log P: -0.25736323
• 摩尔折射率: 84.9921 cm^3
• 极化性: 33.320023 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6