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

• ChemBase编号: 626297
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H23N3O2/c23-19(14-7-8-18-13(12-14)4-3-11-24-18)20-10-9-17-15-5-1-2-6-16(15)21-22-17/h7-8,12H,1-6,9-11H2,(H,20,23)(H,21,22)
• InChIKey: MBIIXBPBKDVHQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.87
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.68

JChem

• 摩尔折射率: 94.5082 cm^3
• 极化性: 35.120247 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.071185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.708255
• LogD (pH = 7.4): 2.709125
• Log P: 2.7091362