N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 560516
• 分子式: C27H31N3O5S
• 平均质量: 509.61714
• 单一同位素质量: 509.19844211
• SMILES: S1(=O)(=O)CC(NC(=O)COc2c(cc(c3c4c(nc(c3)C)cccc4)cc2)CN2CCOCC2)CC1
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H31N3O5S/c1-19-14-24(23-4-2-3-5-25(23)28-19)20-6-7-26(21(15-20)16-30-9-11-34-12-10-30)35-17-27(31)29-22-8-13-36(32,33)18-22/h2-7,14-15,22H,8-13,16-18H2,1H3,(H,29,31)
• InChIKey: SBTLOADTPVSUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.820161
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14460337
• LogD (pH = 7.4): 1.085846
• Log P: 1.1495215
• 摩尔折射率: 137.1419 cm^3
• 极化性: 56.7203 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.44
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7