N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 630467
• 分子式: C21H22N2O5S
• 平均质量: 414.47478
• 单一同位素质量: 414.12494281
• SMILES: S1(=O)(=O)CC(CNC(=O)c2cc3oc(nc3cc2)Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H22N2O5S/c1-27-17-5-2-14(3-6-17)10-20-23-18-7-4-16(11-19(18)28-20)21(24)22-12-15-8-9-29(25,26)13-15/h2-7,11,15H,8-10,12-13H2,1H3,(H,22,24)
• InChIKey: KJMJEIBDTLKTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0915445
• LogD (pH = 7.4): 1.0915471
• Log P: 1.0915473
• 摩尔折射率: 108.2722 cm^3
• 极化性: 43.200104 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.54
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5