6,7-dimethyl-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 378838
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-6-7-16-19(15(14)2)22-18(21-16)13-23-8-4-9-24(11-10-23)20(25)17-5-3-12-26-17/h6-7,17H,3-5,8-13H2,1-2H3,(H,21,22)
• InChIKey: YISYXKYUWOCFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-{[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.0743265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9563816
• LogD (pH = 7.4): 1.8377105
• Log P: 1.8785158
• 摩尔折射率: 101.847 cm^3
• 极化性: 40.396164 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3