N-cyclopropyl-5-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 329139
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: s1c(C(=O)NC2CC2)ccc1c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=C(c1ccc(s1)c1cccc(c1)CN1CCOCC1)NC1CC1
• InChI: InChI=1S/C19H22N2O2S/c22-19(20-16-4-5-16)18-7-6-17(24-18)15-3-1-2-14(12-15)13-21-8-10-23-11-9-21/h1-3,6-7,12,16H,4-5,8-11,13H2,(H,20,22)
• InChIKey: DKABLPXSTFGKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.598419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6220399
• LogD (pH = 7.4): 2.7229042
• Log P: 2.792836
• 摩尔折射率: 96.6717 cm^3
• 极化性: 38.27049 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5