3-(1,4-dioxan-2-ylmethyl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 511727
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(Nc1ccc(cc1)OCCc1ncccc1)NCC1OCCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCCc1ccccn1)NCC1COCCO1
• InChI: InChI=1S/C19H23N3O4/c23-19(21-13-18-14-24-11-12-26-18)22-16-4-6-17(7-5-16)25-10-8-15-3-1-2-9-20-15/h1-7,9,18H,8,10-14H2,(H2,21,22,23)
• InChIKey: UIAQOLZAZWLBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dioxan-2-ylmethyl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-(1,4-dioxan-2-ylmethyl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.195692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3750349
• LogD (pH = 7.4): 1.5599822
• Log P: 1.5629919
• 摩尔折射率: 97.3787 cm^3
• 极化性: 37.36395 Å^3
• 极化表面积: 81.71 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.22
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 7