N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 496885
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C18H21N3O4S/c22-10-7-16-17(23)19-8-9-21(16)18(24)20-13-3-5-15(6-4-13)26-12-14-2-1-11-25-14/h1-6,11,16,22H,7-10,12H2,(H,19,23)(H,20,24)
• InChIKey: IYOWTSLFEGCCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.198447
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7830201
• LogD (pH = 7.4): 0.7830194
• Log P: 0.7830201
• 摩尔折射率: 101.0942 cm^3
• 极化性: 38.042114 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.43
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 6