N-[(4-hydroxy-1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}azepan-4-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 441409
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(noc(c1)C)NC(=O)CN1CCC(CNC(=O)N2CCCC2)(O)CCC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCCC(CC1)(O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C18H29N5O4/c1-14-11-15(21-27-14)20-16(24)12-22-7-4-5-18(26,6-10-22)13-19-17(25)23-8-2-3-9-23/h11,26H,2-10,12-13H2,1H3,(H,19,25)(H,20,21,24)
• InChIKey: XNJWFQKFIVIDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}azepan-4-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(4-hydroxy-1-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}azepan-4-yl)methyl]pyrrolidine-1-carboxamide
• 别名: N-[(4-hydroxy-1-{2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl}-4-azepanyl)methyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.057032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5142416
• LogD (pH = 7.4): -0.49451426
• Log P: -0.43832323
• 摩尔折射率: 102.9184 cm^3
• 极化性: 38.186028 Å^3
• 极化表面积: 110.94 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: 6
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.96
• 极化表面积: 110.94 Å^2
• 可自由旋转的化学键: 5