2-(1H-indol-1-ylmethyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 739759
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c([nH]c(n1)Cn1ccc3c1cccc3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cn1ccc2c1cccc2)(C)C
• InChI: InChI=1S/C18H20N4O/c1-18(2)9-13-16(17(23)19-11-18)21-15(20-13)10-22-8-7-12-5-3-4-6-14(12)22/h3-8H,9-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: ZGSTWBNPTBAYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-ylmethyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(indol-1-ylmethyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1H-indol-1-ylmethyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.446677
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.422667
• LogD (pH = 7.4): 2.4230912
• Log P: 2.4265447
• 摩尔折射率: 89.3505 cm^3
• 极化性: 35.024155 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.04
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 2