N-(3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide

• ChemBase编号: 680504
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N(CC1CCOCC1)CC)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)NC(=O)C1CCCC1)CC1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-24(15-16-10-12-27-13-11-16)21(26)23-19-9-5-8-18(14-19)22-20(25)17-6-3-4-7-17/h5,8-9,14,16-17H,2-4,6-7,10-13,15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GOIPSPNXVUJBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• 别名: N-[3-({[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.044515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0100014
• LogD (pH = 7.4): 3.0100005
• Log P: 3.0100014
• 摩尔折射率: 108.8974 cm^3
• 极化性: 40.719097 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6