1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 757370
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: C(=O)(Nc1ccc(SCc2occc2)cc1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)SCc1ccco1)NCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O3S/c22-18(19-7-8-21-9-12-23-13-10-21)20-15-3-5-17(6-4-15)25-14-16-2-1-11-24-16/h1-6,11H,7-10,12-14H2,(H2,19,20,22)
• InChIKey: XSHSEWAQADBCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 1-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-3-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.5881815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.297921
• LogD (pH = 7.4): 2.0294342
• Log P: 2.0544822
• 摩尔折射率: 101.5536 cm^3
• 极化性: 38.39113 Å^3
• 极化表面积: 66.74 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7