N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 546898
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1cc3c(OCO3)cc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)NCc2ccc3c(c2)OCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N2O5/c1-3-18-14-25(13-17-11-19(27-2)5-7-20(17)30-18)9-8-23(26)24-12-16-4-6-21-22(10-16)29-15-28-21/h4-7,10-11,18H,3,8-9,12-15H2,1-2H3,(H,24,26)
• InChIKey: UAZQJCZNUORSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.962236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25341737
• LogD (pH = 7.4): 2.0268385
• Log P: 2.8463087
• 摩尔折射率: 112.3833 cm^3
• 极化性: 44.160366 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.62
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5