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

• ChemBase编号: 684567
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H23N3O3/c1-24-16-8-4-5-13-9-12(11-25-18(13)16)10-20-19(23)17-14-6-2-3-7-15(14)21-22-17/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: FZCUMUFECAYEED-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]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.061023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5847285
• LogD (pH = 7.4): 2.5847318
• Log P: 2.5847328
• 摩尔折射率: 95.7974 cm^3
• 极化性: 35.90311 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4