N-butyl-7-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 656339
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCC)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCCCN(C(=O)C1COc2c(C1)ccc(c2)OC)Cc1ccncc1
• InChI: InChI=1S/C21H26N2O3/c1-3-4-11-23(14-16-7-9-22-10-8-16)21(24)18-12-17-5-6-19(25-2)13-20(17)26-15-18/h5-10,13,18H,3-4,11-12,14-15H2,1-2H3
• InChIKey: TWURWUWJGWDMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-7-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-butyl-7-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-butyl-7-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): 2.8825178
• LogD (pH = 7.4): 2.990502
• Log P: 2.9921217
• 摩尔折射率: 100.9258 cm^3
• 极化性: 39.26443 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7