N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 357008
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c12c(CN(CC(O1)C)CCNC(=O)C1(c3ccc(cc3)OC)CCCC1)ccc(c2)OC
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCN1CC(C)Oc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C26H34N2O4/c1-19-17-28(18-20-6-9-23(31-3)16-24(20)32-19)15-14-27-25(29)26(12-4-5-13-26)21-7-10-22(30-2)11-8-21/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,27,29)
• InChIKey: YTXWGICYWJKIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.237687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6939845
• LogD (pH = 7.4): 3.9577794
• Log P: 4.0672936
• 摩尔折射率: 125.0309 cm^3
• 极化性: 49.00286 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.07
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5