N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 718535
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(O)(CC=C)CC=C)Cc1oc(cc1)C
• Canonical SMILES: C=CCC(CNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)(CC=C)O
• InChI: InChI=1S/C20H29N3O4/c1-4-8-20(26,9-5-2)14-22-18(24)12-17-19(25)21-10-11-23(17)13-16-7-6-15(3)27-16/h4-7,17,26H,1-2,8-14H2,3H3,(H,21,25)(H,22,24)
• InChIKey: BPZMLCZOAJGJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.689339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.115114205
• LogD (pH = 7.4): 0.5537656
• Log P: 0.574584
• 摩尔折射率: 103.9115 cm^3
• 极化性: 39.948986 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -1.45
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 10