N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 824224
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(C(=O)NCC2Cc3c(OC2)cccc3)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O2/c23-19(20(9-3-4-10-20)22-11-5-6-12-22)21-14-16-13-17-7-1-2-8-18(17)24-15-16/h1-2,7-8,16H,3-6,9-15H2,(H,21,23)
• InChIKey: DPDSVUFNTNZHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.496794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26552942
• LogD (pH = 7.4): 1.3855009
• Log P: 2.8619924
• 摩尔折射率: 95.2576 cm^3
• 极化性: 37.334442 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4