2-[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 862208
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)[C@H]1CCc2c(O1)cccc2)(C)C
• InChI: InChI=1S/C18H21N3O2/c1-18(2)9-12-15(17(22)19-10-18)21-16(20-12)14-8-7-11-5-3-4-6-13(11)23-14/h3-6,14H,7-10H2,1-2H3,(H,19,22)(H,20,21)/t14-/m1/s1
• InChIKey: LGRIWJKTFWEEFL-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.40167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.642025
• LogD (pH = 7.4): 2.6068728
• Log P: 2.6428487
• 摩尔折射率: 87.4864 cm^3
• 极化性: 33.451324 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.06
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1