1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-[2-(pyrazin-2-yl)ethyl]urea

• ChemBase编号: 863923
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: N1(C(=O)COc2cc(NC(=O)NCCc3nccnc3)ccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCCc1cnccn1
• InChI: InChI=1S/C19H23N5O4/c25-18(24-8-10-27-11-9-24)14-28-17-3-1-2-15(12-17)23-19(26)22-5-4-16-13-20-6-7-21-16/h1-3,6-7,12-13H,4-5,8-11,14H2,(H2,22,23,26)
• InChIKey: GBNWVTOMTZTYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-[2-(pyrazin-2-yl)ethyl]urea
• IUPAC传统名: 1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-[2-(pyrazin-2-yl)ethyl]urea
• 别名: N-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N'-(2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.153919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54908365
• LogD (pH = 7.4): -0.5490801
• Log P: -0.5490793
• 摩尔折射率: 102.2083 cm^3
• 极化性: 38.944683 Å^3
• 极化表面积: 105.68 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: -0.09
• LOG S: -3.24
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 7