N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 377661
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: C1(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NCCN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C22H33N3O5/c1-4-18-15-24(13-16-11-19(29-3)5-6-20(16)30-18)8-7-23-22(27)17-12-21(26)25(14-17)9-10-28-2/h5-6,11,17-18H,4,7-10,12-15H2,1-3H3,(H,23,27)
• InChIKey: XOZNLYCSEWXPEN-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]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-(2-methoxyethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.434016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98946726
• LogD (pH = 7.4): 0.42097104
• Log P: 0.5878243
• 摩尔折射率: 113.5348 cm^3
• 极化性: 44.349075 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.35
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6