2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 406260
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: CCCCC1CN(CC(=O)NCC2CCN(C2)CCOC)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H37N3O3/c1-3-4-8-21-17-26(16-20-7-5-6-9-22(20)29-21)18-23(27)24-14-19-10-11-25(15-19)12-13-28-2/h5-7,9,19,21H,3-4,8,10-18H2,1-2H3,(H,24,27)
• InChIKey: OSFLDXAZVINGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.682675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1356807
• LogD (pH = 7.4): 0.69666994
• Log P: 2.3458173
• 摩尔折射率: 116.656 cm^3
• 极化性: 45.80399 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.49
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7