2-(2-methoxyethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 488616
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1CC(CC1)c1ccccc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-28-14-10-22-25-20-8-7-18(15-21(20)29-22)23(27)24-11-13-26-12-9-19(16-26)17-5-3-2-4-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,24,27)
• InChIKey: RKEWNHOZMMVIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.443558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22766517
• LogD (pH = 7.4): 1.5432206
• Log P: 2.5033565
• 摩尔折射率: 112.4184 cm^3
• 极化性: 44.16309 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.53
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7