3-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 723661
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H24N4O2/c1-14-22-17-13-26-18-7-3-2-6-15(18)12-16(17)20(23-14)21-9-8-19(25)24-10-4-5-11-24/h2-3,6-7H,4-5,8-13H2,1H3,(H,21,22,23)
• InChIKey: HHPHFWJXRHWOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.852255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2277806
• LogD (pH = 7.4): 2.303752
• Log P: 2.3048124
• 摩尔折射率: 102.0274 cm^3
• 极化性: 37.95583 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4