N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase编号: 706319
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N(C(C(=O)NCC(N1CCOCC1)(C)C)C)c1ccccc1)C
• Canonical SMILES: CC(N(S(=O)(=O)C)c1ccccc1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-15(21(26(4,23)24)16-8-6-5-7-9-16)17(22)19-14-18(2,3)20-10-12-25-13-11-20/h5-9,15H,10-14H2,1-4H3,(H,19,22)
• InChIKey: RJFNYIDXMQOBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(N-phenylmethanesulfonamido)propanamide
• 别名: N-(2-methyl-2-morpholin-4-ylpropyl)-2-[(methylsulfonyl)(phenyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.141581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62758577
• LogD (pH = 7.4): 0.46286398
• Log P: 0.53083783
• 摩尔折射率: 101.0859 cm^3
• 极化性: 40.453575 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.68
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6