N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide

• ChemBase编号: 522204
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCC2c3c(CCO2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C28H32N4O2/c1-18-24-15-21-6-4-7-22(21)16-25(24)31-28(30-18)32-12-9-20(10-13-32)27(33)29-17-26-23-8-3-2-5-19(23)11-14-34-26/h2-3,5,8,15-16,20,26H,4,6-7,9-14,17H2,1H3,(H,29,33)
• InChIKey: NNWCKVBADYHVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.413151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.447768
• LogD (pH = 7.4): 4.615316
• Log P: 4.617945
• 摩尔折射率: 134.3845 cm^3
• 极化性: 51.96343 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: 4.22
• LOG S: -7.53
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4