N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 778116
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O3S/c23-19(20-15-4-5-17-18(13-15)25-11-10-24-17)22-7-2-6-21(8-9-22)14-16-3-1-12-26-16/h1,3-5,12-13H,2,6-11,14H2,(H,20,23)
• InChIKey: MWSIZHLCRUBISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.55486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.035896346
• LogD (pH = 7.4): 1.7218678
• Log P: 2.3823292
• 摩尔折射率: 102.7665 cm^3
• 极化性: 38.922485 Å^3
• 极化表面积: 54.04 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: 2.44
• LOG S: -4.01
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3