2-(2-methoxy-4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 640826
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(N2CCN(Cc3cc(c(OCC(=O)N)cc3)OC)CCC2)ncccn1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O3/c1-26-17-12-15(4-5-16(17)27-14-18(20)25)13-23-8-3-9-24(11-10-23)19-21-6-2-7-22-19/h2,4-7,12H,3,8-11,13-14H2,1H3,(H2,20,25)
• InChIKey: KROGXQFBZIURNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{2-methoxy-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.161019
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.513158
• LogD (pH = 7.4): 0.23076375
• Log P: 0.82381594
• 摩尔折射率: 103.4582 cm^3
• 极化性: 39.21995 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.93
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 7