4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 625217
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nc(nc2c1cc1CCCc1c2)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-16-20-12-17-6-4-7-18(17)13-21(20)24-22(23-16)26-10-5-11-27-19(15-26)14-25-8-2-3-9-25/h12-13,19H,2-11,14-15H2,1H3
• InChIKey: BIYDFIUFOPMDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6123326
• LogD (pH = 7.4): 2.4559925
• Log P: 3.6766164
• 摩尔折射率: 109.818 cm^3
• 极化性: 42.78003 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.77
• LOG S: -4.08
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3