N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 595707
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-21(2)12-15-11-14(7-9-19(15)26-21)13-22-20(25)10-8-18-16-5-3-4-6-17(16)23-24-18/h7,9,11H,3-6,8,10,12-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: SBPBCPXMFRVVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.324138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1697004
• LogD (pH = 7.4): 3.170575
• Log P: 3.170586
• 摩尔折射率: 102.9052 cm^3
• 极化性: 39.01264 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.44
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5