N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 854774
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OCCN2CCOCC2)CC2OCCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C22H29N3O4S/c26-22(21-14-23-17-30-21)25(16-20-2-1-10-28-20)15-18-3-5-19(6-4-18)29-13-9-24-7-11-27-12-8-24/h3-6,14,17,20H,1-2,7-13,15-16H2
• InChIKey: HNDOIVBGLMOPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6571366
• LogD (pH = 7.4): 1.7747954
• Log P: 1.8480054
• 摩尔折射率: 116.3464 cm^3
• 极化性: 44.812016 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.41
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9