N-(3-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide

• ChemBase编号: 862316
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N(CC1CC1)CC1OCCC1)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C22H31N3O3/c26-21(17-5-1-2-6-17)23-18-7-3-8-19(13-18)24-22(27)25(14-16-10-11-16)15-20-9-4-12-28-20/h3,7-8,13,16-17,20H,1-2,4-6,9-12,14-15H2,(H,23,26)(H,24,27)
• InChIKey: BLINBEYBIWMOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(3-{[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• 别名: N-[3-({[(cyclopropylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.031386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.430573
• LogD (pH = 7.4): 3.430572
• Log P: 3.430573
• 摩尔折射率: 111.052 cm^3
• 极化性: 41.833572 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7