N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 498431
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1cc3c(OCCO3)cc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc3c(c2)OCCO3)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N2O5/c1-3-18-15-25(14-17-12-19(27-2)5-7-20(17)30-18)9-8-24-23(26)16-4-6-21-22(13-16)29-11-10-28-21/h4-7,12-13,18H,3,8-11,14-15H2,1-2H3,(H,24,26)
• InChIKey: QSBVBRGANOTAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2669883
• LogD (pH = 7.4): 2.6164367
• Log P: 2.7560422
• 摩尔折射率: 113.5224 cm^3
• 极化性: 43.951065 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.83
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4