2-(4-methyl-1,4-diazepan-1-yl)-2-[3-(2-methylpropoxy)phenyl]acetic acid

• ChemBase编号: 837067
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(c2cc(OCC(C)C)ccc2)C(=O)O)CCN(CCC1)C
• Canonical SMILES: CC(COc1cccc(c1)C(N1CCCN(CC1)C)C(=O)O)C
• InChI: InChI=1S/C18H28N2O3/c1-14(2)13-23-16-7-4-6-15(12-16)17(18(21)22)20-9-5-8-19(3)10-11-20/h4,6-7,12,14,17H,5,8-11,13H2,1-3H3,(H,21,22)
• InChIKey: HCNGKFSJBWLCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-2-[3-(2-methylpropoxy)phenyl]acetic acid
• IUPAC传统名: (4-methyl-1,4-diazepan-1-yl)[3-(2-methylpropoxy)phenyl]acetic acid
• 别名: (3-isobutoxyphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5240592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.293225
• LogD (pH = 7.4): -0.1365361
• Log P: -0.13836859
• 摩尔折射率: 91.5535 cm^3
• 极化性: 35.931015 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6