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

• ChemBase编号: 510703
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O3/c1-23(11-17-15-7-3-4-8-16(15)21-22-17)20(24)14-10-13-6-5-9-18(25-2)19(13)26-12-14/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: YUZCJWIZGPIORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4877868
• LogD (pH = 7.4): 2.4878974
• Log P: 2.4878988
• 摩尔折射率: 99.888 cm^3
• 极化性: 37.94048 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4