N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 680759
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1Cc2c(C1)cccc2)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(C1Cc2c(C1)cccc2)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C21H26N2O3/c24-21(19-14-17-4-1-2-5-18(17)15-19)23(16-20-6-3-11-26-20)8-7-22-9-12-25-13-10-22/h1-6,11,19H,7-10,12-16H2
• InChIKey: HBMODXBTBYRMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)indane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9097022
• LogD (pH = 7.4): 2.4165144
• Log P: 2.428949
• 摩尔折射率: 100.8918 cm^3
• 极化性: 39.006805 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6