6-methoxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 525269
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O3/c1-13-17-4-3-5-18(17)24-20(23-13)8-9-22-21(25)15-10-14-11-16(26-2)6-7-19(14)27-12-15/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: VTNAAVDLANHYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.089282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4214468
• LogD (pH = 7.4): 2.4217813
• Log P: 2.4217856
• 摩尔折射率: 102.2357 cm^3
• 极化性: 39.264755 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.03
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5