N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 624481
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1[nH]c2c(c1CCC(=O)NCC1Cc3c(OC1)cccc3)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-20(10-9-18-16-6-2-3-7-17(16)22-23-18)21-12-14-11-15-5-1-4-8-19(15)25-13-14/h1,4-5,8,14H,2-3,6-7,9-13H2,(H,21,24)(H,22,23)
• InChIKey: RQNJGFLFZJJKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2220545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6550095
• LogD (pH = 7.4): 2.6552014
• Log P: 2.6552038
• 摩尔折射率: 97.9348 cm^3
• 极化性: 37.2541 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: 3.2
• LOG S: -4.41
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5