N-methyl-2-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 786741
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12oc3c(c1cccc2CN1C(C(=O)NCC1)CC(=O)NC)cccc3
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H21N3O3/c1-21-18(24)11-16-20(25)22-9-10-23(16)12-13-5-4-7-15-14-6-2-3-8-17(14)26-19(13)15/h2-8,16H,9-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: XRTBAWQVGOIVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3-oxopiperazin-2-yl)acetamide
• 别名: 2-[1-(dibenzo[b,d]furan-4-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.123516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5914149
• LogD (pH = 7.4): 0.9267213
• Log P: 1.1595215
• 摩尔折射率: 97.8522 cm^3
• 极化性: 40.180725 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.91
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4