N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 478042
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C24H30N2O4/c1-26-12-9-19(10-13-26)30-21-8-7-18(15-22(21)28-2)24(27)25-16-23-20-6-4-3-5-17(20)11-14-29-23/h3-8,15,19,23H,9-14,16H2,1-2H3,(H,25,27)
• InChIKey: SPAWTNHORWOACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.664338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29410812
• LogD (pH = 7.4): 1.4654216
• Log P: 2.536179
• 摩尔折射率: 117.0465 cm^3
• 极化性: 45.041348 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.56
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5