10-methoxy-5-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 546253
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1cscc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H22N2O3S/c1-14-17(21-20(25-14)16-7-10-26-13-16)12-22-8-4-9-24-19-15(11-22)5-3-6-18(19)23-2/h3,5-7,10,13H,4,8-9,11-12H2,1-2H3
• InChIKey: WCHPEMWTXFPREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7382044
• LogD (pH = 7.4): 3.0969446
• Log P: 3.2403448
• 摩尔折射率: 112.5804 cm^3
• 极化性: 39.805504 Å^3
• 极化表面积: 47.73 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: 3.89
• LOG S: -3.26
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3