1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase编号: 852029
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)c(=O)n(c(=O)n(c1)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O5S/c1-19-11-15(16(21)20(2)17(19)22)26(23,24)18-10-12-7-8-25-14-6-4-3-5-13(14)9-12/h3-6,11-12,18H,7-10H2,1-2H3
• InChIKey: MFBZOVZMIRPVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC传统名: 1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-sulfonamide
• 别名: 1,3-dimethyl-2,4-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.7392826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6677699
• LogD (pH = 7.4): 0.528373
• Log P: 0.6699806
• 摩尔折射率: 95.9756 cm^3
• 极化性: 37.385437 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.99
• 极化表面积: 99.4 Å^2
• 可自由旋转的化学键: 3