N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 485940
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(oc(cc1)CSCCNC(=O)C1Cc2c(OCC1)cccc2)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N2O3S/c1-23(2)14-18-7-8-19(26-18)15-27-12-10-22-21(24)17-9-11-25-20-6-4-3-5-16(20)13-17/h3-8,17H,9-15H2,1-2H3,(H,22,24)
• InChIKey: BORQBYNJFWJSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.086537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03017199
• LogD (pH = 7.4): 1.8004625
• Log P: 2.5628798
• 摩尔折射率: 110.7444 cm^3
• 极化性: 42.782154 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.08
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8