7-methyl-4-(thian-4-yl)-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 783382
• 分子式: C19H23NOS2
• 平均质量: 345.52202
• 单一同位素质量: 345.12210636
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)C1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)C1CCSCC1
• InChI: InChI=1S/C19H23NOS2/c1-14-2-3-18-16(10-14)11-20(17-5-8-22-9-6-17)12-19(21-18)15-4-7-23-13-15/h2-4,7,10,13,17,19H,5-6,8-9,11-12H2,1H3
• InChIKey: XVDLSNDRNPDSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(thian-4-yl)-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-4-(thian-4-yl)-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-4-(tetrahydro-2H-thiopyran-4-yl)-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3958423
• LogD (pH = 7.4): 3.0515203
• Log P: 4.51621
• 摩尔折射率: 99.9778 cm^3
• 极化性: 38.868774 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.24
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2