3-ethyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 618872
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N[C@H]2CN(C[C@@H]2CCC)C2CCOCC2)onc(c1)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1onc(c1)CC)C1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-3-5-13-11-21(15-6-8-23-9-7-15)12-16(13)19-18(22)17-10-14(4-2)20-24-17/h10,13,15-16H,3-9,11-12H2,1-2H3,(H,19,22)/t13-,16-/m0/s1
• InChIKey: IDWUEDOKXIUBQN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.580309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7022779
• LogD (pH = 7.4): -0.07651063
• Log P: 1.4605081
• 摩尔折射率: 93.2506 cm^3
• 极化性: 35.64091 Å^3
• 极化表面积: 67.6 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: 2.89
• LOG S: -4.11
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6