N-cyclopentyl-3-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)carbamoyl}methyl)morpholine-4-carboxamide

• ChemBase编号: 716457
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: C(=O)(N1C(CC(=O)N(Cc2n(cnn2)CC)C)COCC1)NC1CCCC1
• Canonical SMILES: CCn1cnnc1CN(C(=O)CC1COCCN1C(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H30N6O3/c1-3-23-13-19-21-16(23)11-22(2)17(25)10-15-12-27-9-8-24(15)18(26)20-14-6-4-5-7-14/h13-15H,3-12H2,1-2H3,(H,20,26)
• InChIKey: SEGUNKNMJLDHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)carbamoyl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-3-({[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)carbamoyl}methyl)morpholine-4-carboxamide
• 别名: N-cyclopentyl-3-{2-[[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]-2-oxoethyl}-4-morpholinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.12
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.8423486
• LogD (pH = 7.4): -0.8422312
• Log P: -0.8422297
• 摩尔折射率: 102.1461 cm^3
• 极化性: 38.514885 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.751967
• 质子受体: 5