2-(5-chloro-2-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 673901
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)c1ncccn1)C(=O)O)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-26-15-5-4-13(19)12-14(15)16(17(24)25)22-8-3-9-23(11-10-22)18-20-6-2-7-21-18/h2,4-7,12,16H,3,8-11H2,1H3,(H,24,25)
• InChIKey: OIPLOJSTNHBTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.72380805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.11616725
• LogD (pH = 7.4): -0.22002171
• Log P: -0.11580174
• 摩尔折射率: 99.7229 cm^3
• 极化性: 37.897804 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.97
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5