2-{[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 782931
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12nc([nH]c1CCCNC2=O)CSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCc1[nH]c2c(n1)C(=O)NCCC2)C
• InChI: InChI=1S/C16H22N4O2S/c1-20(2)8-11-5-6-12(22-11)9-23-10-14-18-13-4-3-7-17-16(21)15(13)19-14/h5-6H,3-4,7-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: GETVFRXJAVVWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.911409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8471752
• LogD (pH = 7.4): -0.07764124
• Log P: 0.3233568
• 摩尔折射率: 93.1058 cm^3
• 极化性: 35.04897 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6