N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 408110
• 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)c(OC)ccc3)CCCC2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-26-19-8-4-5-15-11-14(13-27-21(15)19)12-22-20(25)10-9-18-16-6-2-3-7-17(16)23-24-18/h4-5,8,14H,2-3,6-7,9-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: UFRDAADVQRTHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-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-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(8-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: 15.151769
• 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: 39.780323 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: 3.02
• LOG S: -4.47
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6