1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase编号: 427820
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)C2Sc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C19H20N2O3S/c22-18(15-6-11-24-13-15)20-7-3-8-21(10-9-20)19(23)17-12-14-4-1-2-5-16(14)25-17/h1-2,4-6,11,13,17H,3,7-10,12H2
• InChIKey: RLFYXUOVZLIKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-(3-furoyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 18.43012
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7887603
• LogD (pH = 7.4): 1.7887603
• Log P: 1.7887603
• 摩尔折射率: 98.0902 cm^3
• 极化性: 37.167458 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.57
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2