N-{3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 549915
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C20H26N2O2/c1-4-11-20(12-5-2)13-8-14-22(20)19(24)16-9-7-10-17(15-16)21-18(23)6-3/h4-5,7,9-10,15H,1-2,6,8,11-14H2,3H3,(H,21,23)
• InChIKey: NTAMRNUOXFPNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• 别名: N-{3-[(2,2-diallylpyrrolidin-1-yl)carbonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.838999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6386397
• LogD (pH = 7.4): 3.6386397
• Log P: 3.6386397
• 摩尔折射率: 99.3559 cm^3
• 极化性: 37.085815 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7