3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 333651
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12c(sc3c2CCNC3)ncnc1N1Cc2c(OCC1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(s2)ncnc1N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4OS/c1-2-4-14-12(3-1)10-22(7-8-23-14)17-16-13-5-6-19-9-15(13)24-18(16)21-11-20-17/h1-4,11,19H,5-10H2
• InChIKey: NATXWAFKQVAUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10869562
• LogD (pH = 7.4): 1.6162004
• Log P: 3.1216774
• 摩尔折射率: 96.2056 cm^3
• 极化性: 36.491585 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.23
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 1