5-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 855974
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O3S/c1-3-12-15(23-18-17-12)16(20)19-8-5-9-22-14-11(10-19)6-4-7-13(14)21-2/h4,6-7H,3,5,8-10H2,1-2H3
• InChIKey: LXZDXEGSTQENQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1218865
• LogD (pH = 7.4): 2.1218867
• Log P: 2.1218867
• 摩尔折射率: 88.6657 cm^3
• 极化性: 33.200634 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3