N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 748139
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: C(=O)(C1NC(=O)C(SC1)(C)C)N(C1CC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-17(2)16(22)18-14(10-23-17)15(21)19(12-5-6-12)9-11-3-7-13(20)8-4-11/h3-4,7-8,12,14,20H,5-6,9-10H2,1-2H3,(H,18,22)
• InChIKey: XRRQINOKUNOSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-cyclopropyl-N-(4-hydroxybenzyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.477229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5940582
• LogD (pH = 7.4): 1.5905144
• Log P: 1.5941036
• 摩尔折射率: 90.5344 cm^3
• 极化性: 35.22813 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4