N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 521540
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C21H29N3O3/c25-20(23-17-11-10-16(17)22-15-6-2-1-3-7-15)12-13-24-18-8-4-5-9-19(18)27-14-21(24)26/h4-5,8-9,15-17,22H,1-3,6-7,10-14H2,(H,23,25)/t16-,17+/m1/s1
• InChIKey: DTFPPZDQHSXTGG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.463292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5051794
• LogD (pH = 7.4): -0.7581928
• Log P: 1.7106082
• 摩尔折射率: 102.0639 cm^3
• 极化性: 40.37783 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6