6-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2H-chromene-3-carboxamide

• ChemBase编号: 692217
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H22ClNO4/c20-15-1-2-17-13(10-15)9-14(12-24-17)18(22)21-16-3-6-25-19(11-16)4-7-23-8-5-19/h1-2,9-10,16H,3-8,11-12H2,(H,21,22)
• InChIKey: HHGMYICIOVXLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2H-chromene-3-carboxamide
• IUPAC传统名: 6-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2H-chromene-3-carboxamide
• 别名: 6-chloro-N-1,9-dioxaspiro[5.5]undec-4-yl-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.529395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4786896
• LogD (pH = 7.4): 1.4786904
• Log P: 1.4786904
• 摩尔折射率: 95.7579 cm^3
• 极化性: 37.081516 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 2