3-[(cyclohexylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 829917
• 分子式: C23H33N5O3S
• 平均质量: 459.60482
• 单一同位素质量: 459.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCC1CCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCC2CCCCC2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C23H33N5O3S/c29-23(25-9-13-27-12-8-24-18-27)20-14-21(26-17-19-6-2-1-3-7-19)16-22(15-20)32(30,31)28-10-4-5-11-28/h8,12,14-16,18-19,26H,1-7,9-11,13,17H2,(H,25,29)
• InChIKey: OJGKPVADXJPJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-[(cyclohexylmethyl)amino]-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(cyclohexylmethyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.112656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4673063
• LogD (pH = 7.4): 1.9333231
• Log P: 2.0007308
• 摩尔折射率: 127.4047 cm^3
• 极化性: 48.48787 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.57
• LOG S: -6.28
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8