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

• ChemBase编号: 651999
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCc1cc3c(OCO3)cc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CCc2ccc3c(c2)OCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C24H30N2O5/c1-3-19-15-26(14-18-13-20(28-2)6-8-21(18)31-19)11-10-25-24(27)9-5-17-4-7-22-23(12-17)30-16-29-22/h4,6-8,12-13,19H,3,5,9-11,14-16H2,1-2H3,(H,25,27)
• InChIKey: BJFLRWFONQLPFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.666268
• LogD (pH = 7.4): 3.1077397
• Log P: 3.2908773
• 摩尔折射率: 116.9843 cm^3
• 极化性: 46.001366 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.25
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6