6-ethyl-3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 614232
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H25N3O4/c1-4-16-14(2)13-15(18(24)21(16)3)19(25)22-8-6-9-23(11-10-22)20(26)17-7-5-12-27-17/h5,7,12-13H,4,6,8-11H2,1-3H3
• InChIKey: MXLZRFRRDJCXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48454082
• LogD (pH = 7.4): 0.48454168
• Log P: 0.48454168
• 摩尔折射率: 103.5051 cm^3
• 极化性: 38.17869 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.72
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 3