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

• ChemBase编号: 315558
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCCN1CCOCC1
• Canonical SMILES: CCC1CN(CC(=O)NCCN2CCOCC2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H31N3O4/c1-3-17-14-23(13-16-12-18(25-2)4-5-19(16)27-17)15-20(24)21-6-7-22-8-10-26-11-9-22/h4-5,12,17H,3,6-11,13-15H2,1-2H3,(H,21,24)
• InChIKey: DBCRZLYCVIFNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.327046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49257272
• LogD (pH = 7.4): 0.9911405
• Log P: 1.0617334
• 摩尔折射率: 104.398 cm^3
• 极化性: 40.961887 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -0.67
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5