N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 342087
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)19-21-8-9-23(19)14(3)20(24)22-12-17-10-15-6-5-7-16(15)11-18(17)25-4/h8-11,13-14H,5-7,12H2,1-4H3,(H,22,24)
• InChIKey: QOKHTZUFDWOBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.181853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.532307
• LogD (pH = 7.4): 3.350382
• Log P: 3.4830072
• 摩尔折射率: 98.806 cm^3
• 极化性: 37.908596 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6