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

• ChemBase编号: 391630
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H23N3O2/c1-22(11-17-15-7-3-4-8-16(15)20-21-17)19(23)14-10-13-6-2-5-9-18(13)24-12-14/h2,5-6,9,14H,3-4,7-8,10-12H2,1H3,(H,20,21)
• InChIKey: QWKHSSRFSCWNDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.645458
• LogD (pH = 7.4): 2.6455686
• Log P: 2.64557
• 摩尔折射率: 93.4248 cm^3
• 极化性: 35.412155 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.96
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3