(2E)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 363399
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)OC)OCCN(C(=O)/C=C/c2sccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)/C=C/c1cccs1)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23N3O3S/c1-15-13-24-16(2)22(25-15)17-11-18-14-26(8-9-29-23(18)20(12-17)28-3)21(27)7-6-19-5-4-10-30-19/h4-7,10-13H,8-9,14H2,1-3H3/b7-6+
• InChIKey: BZEDKWPLKVHBIL-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[(2E)-3-(2-thienyl)-2-propenoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.787423
• LogD (pH = 7.4): 2.7874537
• Log P: 2.787454
• 摩尔折射率: 116.7688 cm^3
• 极化性: 45.810146 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.13
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3