N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 761099
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c12c(CN(CCC(=O)NCC3c4c(CCO3)cccc4)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C24H30N2O4/c1-17-15-26(16-19-7-8-20(28-2)13-22(19)30-17)11-9-24(27)25-14-23-21-6-4-3-5-18(21)10-12-29-23/h3-8,13,17,23H,9-12,14-16H2,1-2H3,(H,25,27)
• InChIKey: VGTDQVMNIPLYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.374601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32781634
• LogD (pH = 7.4): 2.0866156
• Log P: 2.7532327
• 摩尔折射率: 116.1157 cm^3
• 极化性: 45.254543 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: 3.67
• LOG S: -4.43
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5