N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 821023
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO4S/c20-18(17-16-15(11-24-17)22-7-8-23-16)19-10-12-5-6-21-14-4-2-1-3-13(14)9-12/h1-4,11-12H,5-10H2,(H,19,20)
• InChIKey: GWSRJEFHTAXQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6650476
• LogD (pH = 7.4): 2.6650474
• Log P: 2.6650476
• 摩尔折射率: 91.0522 cm^3
• 极化性: 34.91877 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3