2-{2-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase编号: 577057
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([nH]c(=O)c2c(n1)CCCCC2)c1c(CN2C(COCC2)CC)cccc1
• Canonical SMILES: CCC1COCCN1Cc1ccccc1c1nc2CCCCCc2c(=O)[nH]1
• InChI: InChI=1S/C22H29N3O2/c1-2-17-15-27-13-12-25(17)14-16-8-6-7-9-18(16)21-23-20-11-5-3-4-10-19(20)22(26)24-21/h6-9,17H,2-5,10-15H2,1H3,(H,23,24,26)
• InChIKey: PNHONCGXNIJFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-{2-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-{2-[(3-ethylmorpholin-4-yl)methyl]phenyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.014539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6879392
• LogD (pH = 7.4): 3.2577028
• Log P: 3.4254217
• 摩尔折射率: 108.6802 cm^3
• 极化性: 41.503197 Å^3
• 极化表面积: 53.93 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: 3.44
• LOG S: -4.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4