N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 340964
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC)C(C)C
• Canonical SMILES: CCC1CN(CCNC(=O)C2CC(=O)N(C2)C(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H33N3O4/c1-5-18-14-24(12-16-10-19(28-4)6-7-20(16)29-18)9-8-23-22(27)17-11-21(26)25(13-17)15(2)3/h6-7,10,15,17-18H,5,8-9,11-14H2,1-4H3,(H,23,27)
• InChIKey: PFPIJPFVNRRVNI-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]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.511857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16910881
• LogD (pH = 7.4): 1.2413296
• Log P: 1.4081827
• 摩尔折射率: 111.6587 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.25
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4