N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 401575
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-20-14-7-13(3-4-16(14)27-12)25-9-17-21-15(8-26-17)18(24)22(2)10-19(11-23)5-6-19/h3-4,7-8,23H,5-6,9-11H2,1-2H3
• InChIKey: SUMGJKZETUVADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.376877
• LogD (pH = 7.4): 1.3800058
• Log P: 1.3800459
• 摩尔折射率: 99.2962 cm^3
• 极化性: 39.29219 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.95
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7