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

• ChemBase编号: 774729
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1[nH]c2c(c1CCC(=O)NCC1Cc3c(OC1)cc(cc3)OC)CCCC2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-26-16-7-6-15-10-14(13-27-20(15)11-16)12-22-21(25)9-8-19-17-4-2-3-5-18(17)23-24-19/h6-7,11,14H,2-5,8-10,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: PASNPYCDASJCSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4973383
• LogD (pH = 7.4): 2.49753
• Log P: 2.4975326
• 摩尔折射率: 104.398 cm^3
• 极化性: 39.77881 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6