N-{3-[(2-methylpropyl)carbamoyl]phenyl}-2-(thiophen-2-yl)azetidine-1-carboxamide

• ChemBase编号: 520883
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)Nc2cc(C(=O)NCC(C)C)ccc2)C(c2sccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)N1CCC1c1cccs1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13(2)12-20-18(23)14-5-3-6-15(11-14)21-19(24)22-9-8-16(22)17-7-4-10-25-17/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: RPPZTRVMDXWFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-2-(thiophen-2-yl)azetidine-1-carboxamide
• IUPAC传统名: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-2-(thiophen-2-yl)azetidine-1-carboxamide
• 别名: N-{3-[(isobutylamino)carbonyl]phenyl}-2-(2-thienyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.001124
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2289383
• LogD (pH = 7.4): 3.2289376
• Log P: 3.2289386
• 摩尔折射率: 101.1795 cm^3
• 极化性: 37.750633 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5