N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 616459
• 分子式: C29H32N2O4S
• 平均质量: 504.64038
• 单一同位素质量: 504.20827851
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C29H32N2O4S/c32-28-10-3-13-31(28)25-7-2-6-24(18-25)29(33)30(20-27-9-4-14-34-27)19-23-5-1-8-26(17-23)35-15-11-22-12-16-36-21-22/h1-2,5-8,12,16-18,21,27H,3-4,9-11,13-15,19-20H2
• InChIKey: DRJHZCYDLGTDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: 3-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.378985
• LogD (pH = 7.4): 4.378985
• Log P: 4.378985
• 摩尔折射率: 141.6079 cm^3
• 极化性: 54.12208 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.4
• LOG S: -6.55
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10