N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 497630
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(CC(=O)N(Cc2nnc(o2)C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-23-24-21(27-15)14-25(2)22(26)13-20-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)20/h3-10,20H,11-14H2,1-2H3
• InChIKey: XKWRTOQFHVCCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5820563
• LogD (pH = 7.4): 2.5820563
• Log P: 2.5820563
• 摩尔折射率: 105.8119 cm^3
• 极化性: 39.595078 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.77
• LOG S: -4.14
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4