2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 500932
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(C(N2CCN(Cc3ccncc3)CCC2)C(=O)O)cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)C(N1CCCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H24ClN3O3/c1-27-18-4-3-16(13-17(18)21)19(20(25)26)24-10-2-9-23(11-12-24)14-15-5-7-22-8-6-15/h3-8,13,19H,2,9-12,14H2,1H3,(H,25,26)
• InChIKey: HOEYEXMNELEOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (3-chloro-4-methoxyphenyl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (3-chloro-4-methoxyphenyl)[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32633895
• LogD (pH = 7.4): -0.28281656
• Log P: -0.2722493
• 摩尔折射率: 105.0698 cm^3
• 极化性: 40.997 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.072453

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.64
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6