(2E)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 784618
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c12c(OC(CN(C1)CCNC(=O)/C=C/c1sccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)/C=C/c2cccs2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H26N2O3S/c1-3-17-15-23(14-16-13-18(25-2)6-8-20(16)26-17)11-10-22-21(24)9-7-19-5-4-12-27-19/h4-9,12-13,17H,3,10-11,14-15H2,1-2H3,(H,22,24)/b9-7+
• InChIKey: OLENQRBTGPRNBM-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.478099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9867294
• LogD (pH = 7.4): 3.459476
• Log P: 3.6610487
• 摩尔折射率: 109.2006 cm^3
• 极化性: 42.017582 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5