N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 738169
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1c2c(OCC1=O)cc(C(=O)NC[C@@H]1Oc3c(CC1)cccc3)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H18N2O4/c22-18-11-24-17-9-13(6-8-15(17)21-18)19(23)20-10-14-7-5-12-3-1-2-4-16(12)25-14/h1-4,6,8-9,14H,5,7,10-11H2,(H,20,23)(H,21,22)/t14-/m1/s1
• InChIKey: LWZGCAKMOHDGBH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0172033
• LogD (pH = 7.4): 2.0171597
• Log P: 2.017204
• 摩尔折射率: 92.9332 cm^3
• 极化性: 34.842754 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.11
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3