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

• ChemBase编号: 707729
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCN1C(=O)CCCC1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CCN2CCCCC2=O)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H33N3O4/c1-3-18-16-24(15-17-14-19(28-2)7-8-20(17)29-18)13-10-23-21(26)9-12-25-11-5-4-6-22(25)27/h7-8,14,18H,3-6,9-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: FKUWAFNRMHSTML-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]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.575044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2088966
• LogD (pH = 7.4): 1.2325752
• Log P: 1.4157125
• 摩尔折射率: 111.7904 cm^3
• 极化性: 43.637417 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -1.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6