N-cyclohexyl-8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 785773
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-5-6-18-14-19(16-28-22(18)21)23(26)25(20-7-3-2-4-8-20)15-17-10-12-24-13-11-17/h5-6,9-13,19-20H,2-4,7-8,14-16H2,1H3
• InChIKey: KYEOQZLOUAMYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-cyclohexyl-8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-cyclohexyl-8-methoxy-N-(pyridin-4-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3578923
• LogD (pH = 7.4): 3.4658737
• Log P: 3.467493
• 摩尔折射率: 108.0664 cm^3
• 极化性: 42.22071 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.58
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5