5-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 658385
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N(CC2OCCC2)CC2CCC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C21H31N3O4/c1-23(2)20(25)18-12-16(9-10-19(18)27-3)22-21(26)24(13-15-6-4-7-15)14-17-8-5-11-28-17/h9-10,12,15,17H,4-8,11,13-14H2,1-3H3,(H,22,26)
• InChIKey: RWYVSDCHZVBFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-{[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-({[(cyclobutylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.63901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1088188
• LogD (pH = 7.4): 2.1088188
• Log P: 2.108819
• 摩尔折射率: 109.5238 cm^3
• 极化性: 41.211666 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7