3-[6-(3-methoxyphenoxy)pyridin-3-yl]-1-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 589466
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(Nc1cnc(Oc2cc(OC)ccc2)cc1)NCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-25-16-3-2-4-17(13-16)27-18-6-5-15(14-21-18)22-19(24)20-7-8-23-9-11-26-12-10-23/h2-6,13-14H,7-12H2,1H3,(H2,20,22,24)
• InChIKey: DPNRODDAQXZZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(3-methoxyphenoxy)pyridin-3-yl]-1-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 3-[6-(3-methoxyphenoxy)pyridin-3-yl]-1-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-[6-(3-methoxyphenoxy)pyridin-3-yl]-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 12.469204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8842951
• LogD (pH = 7.4): 1.5969278
• Log P: 1.6206318
• 摩尔折射率: 102.4486 cm^3
• 极化性: 39.013077 Å^3
• 极化表面积: 84.95 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: 2
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 7